Cu5(Si2O7)2
传统材料 TRAMP-ID: mp-1204432 · 空间群: Pbca (#61)
基础信息
化学式
Cu5(Si2O7)2
MP-ID
mp-1204432
元素数
3
位点数
92
密度
4.1084
g/cm³
体积
1,057.44
ų
晶胞参数 a
5.5700
Å
晶胞参数 b
9.4835
Å
晶胞参数 c
20.0186
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbca
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-1.98787
eV/atom
能量/原子
-6.83434
eV/atom
凸包距离
0.1508
eV/atom
未修正能量
-6.4162
eV/atom
体积/原子
11.49
ų
c/a 比
3.5940
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
16.5699
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.015670
μB/ų
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 · 0.609
元素家族
N/A
溶质分数
0.391
间隙分数
0.174
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.481
家族
Interstitial Alloy
基质元素
O · 0.609
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1204432
参考引用
The crystal structure and related material properties of Cu5(Si2O7)2 were obtained from the Materials Project database (MP-ID: mp-1204432, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Cu5(Si2O7)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56998400
_cell_length_b 9.48354200
_cell_length_c 20.01855400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu5(Si2O7)2
_chemical_formula_sum 'Cu20 Si16 O56'
_cell_volume 1057.44362530
_cell_formula_units_Z 4
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 0.68195500 0.25341900 0.23509600 1.0
Cu Cu1 1 0.81804500 0.75341900 0.76490400 1.0
Cu Cu2 1 0.18195500 0.74658100 0.26490400 1.0
Cu Cu3 1 0.31804500 0.24658100 0.73509600 1.0
Cu Cu4 1 0.31804500 0.74658100 0.76490400 1.0
Cu Cu5 1 0.18195500 0.24658100 0.23509600 1.0
Cu Cu6 1 0.81804500 0.25341900 0.73509600 1.0
Cu Cu7 1 0.68195500 0.75341900 0.26490400 1.0
Cu Cu8 1 0.02862700 0.18209300 0.99695700 1.0
Cu Cu9 1 0.47137300 0.68209300 0.00304300 1.0
Cu Cu10 1 0.52862700 0.81790700 0.50304300 1.0
Cu Cu11 1 0.97137300 0.31790700 0.49695700 1.0
Cu Cu12 1 0.97137300 0.81790700 0.00304300 1.0
Cu Cu13 1 0.52862700 0.31790700 0.99695700 1.0
Cu Cu14 1 0.47137300 0.18209300 0.49695700 1.0
Cu Cu15 1 0.02862700 0.68209300 0.50304300 1.0
Cu Cu16 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu17 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu18 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu19 1 0.00000000 0.00000000 0.50000000 1.0
Si Si20 1 0.42367300 0.44091200 0.13765700 1.0
Si Si21 1 0.07632700 0.94091200 0.86234300 1.0
Si Si22 1 0.92367300 0.55908800 0.36234300 1.0
Si Si23 1 0.57632700 0.05908800 0.63765700 1.0
Si Si24 1 0.57632700 0.55908800 0.86234300 1.0
Si Si25 1 0.92367300 0.05908800 0.13765700 1.0
Si Si26 1 0.07632700 0.44091200 0.63765700 1.0
Si Si27 1 0.42367300 0.94091200 0.36234300 1.0
Si Si28 1 0.92249100 0.59140700 0.14830700 1.0
Si Si29 1 0.57750900 0.09140700 0.85169300 1.0
Si Si30 1 0.42249100 0.40859300 0.35169300 1.0
Si Si31 1 0.07750900 0.90859300 0.64830700 1.0
Si Si32 1 0.07750900 0.40859300 0.85169300 1.0
Si Si33 1 0.42249100 0.90859300 0.14830700 1.0
Si Si34 1 0.57750900 0.59140700 0.64830700 1.0
Si Si35 1 0.92249100 0.09140700 0.35169300 1.0
O O36 1 0.43120000 0.27987000 0.17025900 1.0
O O37 1 0.06880000 0.77987000 0.82974100 1.0
O O38 1 0.93120000 0.72013000 0.32974100 1.0
O O39 1 0.56880000 0.22013000 0.67025900 1.0
O O40 1 0.56880000 0.72013000 0.82974100 1.0
O O41 1 0.93120000 0.22013000 0.17025900 1.0
O O42 1 0.06880000 0.27987000 0.67025900 1.0
O O43 1 0.43120000 0.77987000 0.32974100 1.0
O O44 1 0.40325000 0.46108900 0.05719600 1.0
O O45 1 0.09675000 0.96108900 0.94280400 1.0
O O46 1 0.90325000 0.53891100 0.44280400 1.0
O O47 1 0.59675000 0.03891100 0.55719600 1.0
O O48 1 0.59675000 0.53891100 0.94280400 1.0
O O49 1 0.90325000 0.03891100 0.05719600 1.0
O O50 1 0.09675000 0.46108900 0.55719600 1.0
O O51 1 0.40325000 0.96108900 0.44280400 1.0
O O52 1 0.17137200 0.50745200 0.16802400 1.0
O O53 1 0.32862800 0.00745200 0.83197600 1.0
O O54 1 0.67137200 0.49254800 0.33197600 1.0
O O55 1 0.82862800 0.99254800 0.66802400 1.0
O O56 1 0.82862800 0.49254800 0.83197600 1.0
O O57 1 0.67137200 0.99254800 0.16802400 1.0
O O58 1 0.32862800 0.50745200 0.66802400 1.0
O O59 1 0.17137200 0.00745200 0.33197600 1.0
O O60 1 0.67499100 0.50672000 0.16875600 1.0
O O61 1 0.82500900 0.00672000 0.83124400 1.0
O O62 1 0.17499100 0.49328000 0.33124400 1.0
O O63 1 0.32500900 0.99328000 0.66875600 1.0
O O64 1 0.32500900 0.49328000 0.83124400 1.0
O O65 1 0.17499100 0.99328000 0.16875600 1.0
O O66 1 0.82500900 0.50672000 0.66875600 1.0
O O67 1 0.67499100 0.00672000 0.33124400 1.0
O O68 1 0.93046800 0.72803600 0.19972100 1.0
O O69 1 0.56953200 0.22803600 0.80027900 1.0
O O70 1 0.43046800 0.27196400 0.30027900 1.0
O O71 1 0.06953200 0.77196400 0.69972100 1.0
O O72 1 0.06953200 0.27196400 0.80027900 1.0
O O73 1 0.43046800 0.77196400 0.19972100 1.0
O O74 1 0.56953200 0.72803600 0.69972100 1.0
O O75 1 0.93046800 0.22803600 0.30027900 1.0
O O76 1 0.90353800 0.63666400 0.06916700 1.0
O O77 1 0.59646200 0.13666400 0.93083300 1.0
O O78 1 0.40353800 0.36333600 0.43083300 1.0
O O79 1 0.09646200 0.86333600 0.56916700 1.0
O O80 1 0.09646200 0.36333600 0.93083300 1.0
O O81 1 0.40353800 0.86333600 0.06916700 1.0
O O82 1 0.59646200 0.63666400 0.56916700 1.0
O O83 1 0.90353800 0.13666400 0.43083300 1.0
O O84 1 0.15157300 0.66139000 0.96846500 1.0
O O85 1 0.34842700 0.16139000 0.03153500 1.0
O O86 1 0.65157300 0.33861000 0.53153500 1.0
O O87 1 0.84842700 0.83861000 0.46846500 1.0
O O88 1 0.84842700 0.33861000 0.03153500 1.0
O O89 1 0.65157300 0.83861000 0.96846500 1.0
O O90 1 0.34842700 0.66139000 0.46846500 1.0
O O91 1 0.15157300 0.16139000 0.53153500 1.0