Cu2(SO4)3

传统材料 TRA

MP-ID: mp-851127 · 空间群: Pbca (#61)

Materials Project API

基础信息

化学式

Cu2(SO4)3

MP-ID

mp-851127

元素数

位点数

136

密度

3.2174

g/cm³

体积

1,714.64

Å³

晶胞参数 a

8.4106

晶胞参数 b

8.4906

晶胞参数 c

24.0109

α 角

90.01

β 角

90.00

γ 角

90.01

空间群

Pbca

点群

mmm

晶体系统

Orthorhombic

Bravais 格子

稳定性

堆积分数

能量属性

形成能/原子

-1.40556

eV/atom

能量/原子

-6.11062

eV/atom

凸包距离

0.0569

eV/atom

未修正能量

-5.6257

eV/atom

体积/原子

12.61

Å³

c/a 比

2.8548

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

19.9858

μB

磁有序

FiM

磁性位点数

磁化强度/体积

0.011660

μB/Å³

弹性属性

弹性数据暂不开放

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

O · 0.706

元素家族

N/A

溶质分数

0.294

间隙分数

0.000

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.571

家族

O-rich Multi-Component

基质元素

O · 0.706

关联任务

关联的计算任务 ID（1 个）

aaabwlbr

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-851127

参考引用

The crystal structure and related material properties of Cu2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-851127, database version v2026.04.13).

文献引用

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_Cu2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41060703
_cell_length_b   8.49059382
_cell_length_c   24.01084667
_cell_angle_alpha   90.00549977
_cell_angle_beta   90.00129626
_cell_angle_gamma   90.00589784
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2(SO4)3
_chemical_formula_sum   'Cu16 S24 O96'
_cell_volume   1714.63970885
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cu  Cu0  1  0.00296721  0.40015531  0.06364156  1.0
  Cu  Cu1  1  0.00286934  0.09986392  0.56364456  1.0
  Cu  Cu2  1  0.99355975  0.79959676  0.17998731  1.0
  Cu  Cu3  1  0.99330202  0.69996573  0.67979770  1.0
  Cu  Cu4  1  0.50640281  0.29954098  0.17997938  1.0
  Cu  Cu5  1  0.50631179  0.20022442  0.67983006  1.0
  Cu  Cu6  1  0.49721968  0.59988088  0.56365353  1.0
  Cu  Cu7  1  0.49710512  0.90025126  0.06358973  1.0
  Cu  Cu8  1  0.50287820  0.40026406  0.43642678  1.0
  Cu  Cu9  1  0.50281137  0.09964522  0.93643015  1.0
  Cu  Cu10  1  0.49360825  0.70031132  0.81998623  1.0
  Cu  Cu11  1  0.49354642  0.79958610  0.31999653  1.0
  Cu  Cu12  1  0.00644010  0.29956160  0.31999548  1.0
  Cu  Cu13  1  0.00643025  0.20025347  0.82001621  1.0
  Cu  Cu14  1  0.99718101  0.90033750  0.43642374  1.0
  Cu  Cu15  1  0.99721424  0.59962995  0.93644223  1.0
  S  S16  1  0.14281771  0.94746991  0.29877433  1.0
  S  S17  1  0.14289819  0.55265067  0.79873808  1.0
  S  S18  1  0.14748756  0.25852747  0.44591180  1.0
  S  S19  1  0.14745478  0.24154647  0.94589691  1.0
  S  S20  1  0.19818618  0.08936701  0.11678965  1.0
  S  S21  1  0.19791795  0.41064918  0.61675432  1.0
  S  S22  1  0.30169773  0.58924972  0.11679855  1.0
  S  S23  1  0.30182818  0.91070068  0.61674725  1.0
  S  S24  1  0.35257962  0.74156647  0.94590288  1.0
  S  S25  1  0.35257872  0.75844423  0.44589643  1.0
  S  S26  1  0.35720755  0.44745925  0.29879517  1.0
  S  S27  1  0.35714320  0.05255188  0.79875716  1.0
  S  S28  1  0.64279624  0.55278029  0.70127283  1.0
  S  S29  1  0.64280320  0.94754048  0.20124310  1.0
  S  S30  1  0.64743479  0.25849980  0.05411271  1.0
  S  S31  1  0.64738920  0.24139813  0.55405249  1.0
  S  S32  1  0.69801528  0.08928782  0.38327859  1.0
  S  S33  1  0.69814595  0.41070365  0.88326369  1.0
  S  S34  1  0.80190806  0.58923300  0.38327958  1.0
  S  S35  1  0.80184345  0.91073695  0.88326280  1.0
  S  S36  1  0.85265662  0.75838271  0.05410031  1.0
  S  S37  1  0.85269721  0.74136862  0.55409091  1.0
  S  S38  1  0.85718582  0.44754607  0.20124271  1.0
  S  S39  1  0.85714192  0.05254853  0.70129408  1.0
  O  O40  1  0.05638371  0.39193369  0.46424732  1.0
  O  O41  1  0.05627507  0.10800170  0.96423377  1.0
  O  O42  1  0.08516135  0.10493347  0.27949445  1.0
  O  O43  1  0.08515221  0.39523300  0.77948363  1.0
  O  O44  1  0.08423817  0.10515314  0.47235137  1.0
  O  O45  1  0.08418659  0.39489593  0.97238532  1.0
  O  O46  1  0.08526302  0.90788879  0.35475090  1.0
  O  O47  1  0.08511409  0.59222624  0.85470627  1.0
  O  O48  1  0.09132172  0.18584492  0.08098936  1.0
  O  O49  1  0.09158448  0.31429657  0.58097908  1.0
  O  O50  1  0.08752971  0.82480817  0.25936066  1.0
  O  O51  1  0.08732944  0.67540141  0.75931483  1.0
  O  O52  1  0.09716324  0.00101791  0.15679549  1.0
  O  O53  1  0.09749957  0.49890630  0.65692976  1.0
  O  O54  1  0.14220895  0.23061450  0.38432471  1.0
  O  O55  1  0.14214135  0.26941103  0.88433634  1.0
  O  O56  1  0.17887462  0.45713264  0.29683743  1.0
  O  O57  1  0.17895284  0.04289759  0.79683164  1.0
  O  O58  1  0.19049667  0.68479714  0.14944201  1.0
  O  O59  1  0.19078620  0.81525267  0.64967094  1.0
  O  O60  1  0.18147350  0.73236880  0.96315698  1.0
  O  O61  1  0.18157412  0.76757258  0.46317978  1.0
  O  O62  1  0.21921307  0.01914453  0.57683255  1.0
  O  O63  1  0.21918260  0.48068965  0.07679159  1.0
  O  O64  1  0.28072240  0.51918771  0.57681444  1.0
  O  O65  1  0.28070036  0.98073301  0.07683186  1.0
  O  O66  1  0.31847996  0.23238625  0.96317414  1.0
  O  O67  1  0.31852659  0.26764883  0.46318228  1.0
  O  O68  1  0.30943183  0.18488289  0.14943865  1.0
  O  O69  1  0.30925400  0.31527001  0.64963107  1.0
  O  O70  1  0.32115275  0.95714566  0.29682351  1.0
  O  O71  1  0.32102613  0.54278483  0.79684127  1.0
  O  O72  1  0.35780287  0.73062415  0.38430377  1.0
  O  O73  1  0.35784878  0.76939716  0.88433163  1.0
  O  O74  1  0.40251414  0.99900326  0.65691115  1.0
  O  O75  1  0.40277029  0.50093108  0.15680434  1.0
  O  O76  1  0.41247338  0.32481271  0.25937859  1.0
  O  O77  1  0.41254559  0.17527828  0.75933114  1.0
  O  O78  1  0.40858168  0.68576774  0.08102234  1.0
  O  O79  1  0.40843557  0.81428250  0.58100655  1.0
  O  O80  1  0.41474895  0.09211169  0.85473408  1.0
  O  O81  1  0.41468569  0.40790254  0.35477010  1.0
  O  O82  1  0.41585355  0.89486935  0.97237694  1.0
  O  O83  1  0.41583316  0.60505063  0.47232015  1.0
  O  O84  1  0.41484311  0.60494395  0.27951131  1.0
  O  O85  1  0.41473808  0.89522303  0.77953466  1.0
  O  O86  1  0.44369997  0.60802512  0.96423590  1.0
  O  O87  1  0.44367726  0.89186048  0.46424529  1.0
  O  O88  1  0.55630194  0.39202310  0.03576436  1.0
  O  O89  1  0.55625085  0.10797791  0.53578630  1.0
  O  O90  1  0.58524208  0.10492972  0.22047517  1.0
  O  O91  1  0.58558431  0.39503150  0.72044378  1.0
  O  O92  1  0.58430414  0.10509917  0.02763081  1.0
  O  O93  1  0.58420515  0.39492771  0.52758656  1.0
  O  O94  1  0.58517645  0.59213882  0.64526980  1.0
  O  O95  1  0.58519824  0.90787247  0.14520379  1.0
  O  O96  1  0.59143580  0.18560730  0.41885859  1.0
  O  O97  1  0.59137850  0.31426374  0.91886209  1.0
  O  O98  1  0.58748135  0.82476881  0.24068862  1.0
  O  O99  1  0.58747942  0.67518053  0.74066851  1.0
  O  O100  1  0.59716798  0.00115969  0.34323974  1.0
  O  O101  1  0.59719300  0.49893276  0.84323544  1.0
  O  O102  1  0.64223039  0.23062490  0.11567035  1.0
  O  O103  1  0.64219729  0.26944769  0.61564647  1.0
  O  O104  1  0.67881560  0.45713893  0.20316812  1.0
  O  O105  1  0.67870359  0.04300329  0.70320008  1.0
  O  O106  1  0.69054242  0.68481329  0.35058140  1.0
  O  O107  1  0.69054636  0.81518796  0.85057635  1.0
  O  O108  1  0.68137218  0.76757197  0.03681377  1.0
  O  O109  1  0.68143915  0.73251842  0.53685688  1.0
  O  O110  1  0.71933121  0.48066651  0.42308087  1.0
  O  O111  1  0.71932315  0.01932388  0.92308949  1.0
  O  O112  1  0.78059749  0.98075777  0.42308457  1.0
  O  O113  1  0.78071569  0.51938317  0.92308315  1.0
  O  O114  1  0.81872981  0.26764809  0.03681267  1.0
  O  O115  1  0.81859167  0.23247772  0.53682966  1.0
  O  O116  1  0.80941426  0.18483887  0.35058453  1.0
  O  O117  1  0.80941977  0.31518818  0.85056757  1.0
  O  O118  1  0.82133011  0.54293012  0.70320422  1.0
  O  O119  1  0.82117079  0.95713025  0.20316858  1.0
  O  O120  1  0.85781419  0.73054933  0.11565764  1.0
  O  O121  1  0.85796610  0.76944637  0.61575348  1.0
  O  O122  1  0.90275666  0.50110079  0.34324612  1.0
  O  O123  1  0.90279688  0.99893744  0.84320367  1.0
  O  O124  1  0.91252502  0.32475026  0.24067754  1.0
  O  O125  1  0.91241995  0.17518784  0.74064921  1.0
  O  O126  1  0.90847662  0.68559714  0.41885337  1.0
  O  O127  1  0.90863039  0.81427336  0.91888776  1.0
  O  O128  1  0.91478490  0.40781432  0.14520711  1.0
  O  O129  1  0.91470130  0.09203497  0.64526821  1.0
  O  O130  1  0.91595328  0.60495816  0.02762261  1.0
  O  O131  1  0.91589973  0.89506531  0.52765517  1.0
  O  O132  1  0.91480488  0.60492231  0.22047121  1.0
  O  O133  1  0.91483860  0.89499722  0.72047074  1.0
  O  O134  1  0.94388665  0.60805689  0.53581182  1.0
  O  O135  1  0.94375969  0.89192133  0.03575528  1.0

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