Al12Ge(Se2O35)2

HEA

MP-ID: mp-1229336 · 空间群: C2 (#5)

Materials Project API

基础信息

化学式

Al12Ge(Se2O35)2

MP-ID

mp-1229336

元素数

位点数

密度

2.1599

g/cm³

体积

1,408.63

Å³

晶胞参数 a

12.4157

晶胞参数 b

12.4157

晶胞参数 c

12.5321

α 角

63.11

β 角

60.72

γ 角

92.85

晶体系统

Monoclinic

Bravais 格子

点群

堆积分数

能量属性

形成能/原子

-0.41619

eV/atom

能量/原子

-5.12781

eV/atom

凸包距离

1.0359

eV/atom

未修正能量

-5.1278

eV/atom

体积/原子

16.19

Å³

c/a 比

1.0094

电子属性

金属性

金属

带隙 (eV)

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩 (μB)

37.9541

磁有序

FiM

磁性位点数

磁化强度/体积 (μB/Å³)

2.69e-2

弹性数据不可用

引用与参考

Materials Project 官方页面

https://next-gen.materialsproject.org/materials/mp-1229336

关联任务 ID (2 个)

mp-1335072 mp-1229336

CIF 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_Al12Ge(Se2O35)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.41564932
_cell_length_b   12.41564932
_cell_length_c   12.53207025
_cell_angle_alpha   63.10703498
_cell_angle_beta   60.71935275
_cell_angle_gamma   92.85217815
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al12Ge(Se2O35)2
_chemical_formula_sum   'Al12 Ge1 Se4 O70'
_cell_volume   1408.62749072
_cell_formula_units_Z   1
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
  Al  Al0  1  0.19404326  0.26245737  0.87442993  1
  Al  Al1  1  0.13688729  0.06847319  0.12557007  1
  Al  Al2  1  0.67688413  0.79540939  0.12935617  1
  Al  Al3  1  0.92476555  0.80624029  0.87064383  1
  Al  Al4  1  0.20644487  0.32643552  0.60684526  1
  Al  Al5  1  0.93328078  0.81329013  0.39315474  1
  Al  Al6  1  0.93909872  0.27249517  0.87227968  1
  Al  Al7  1  0.14477485  0.81137840  0.12772032  1
  Al  Al8  1  0.69608807  0.03546300  0.13292516  1
  Al  Al9  1  0.16838816  0.82901323  0.86707484  1
  Al  Al10  1  0.71692465  0.82188558  0.33943965  1
  Al  Al11  1  0.16132524  0.05636430  0.66056035  1
  Ge  Ge12  1  0.99720159  0.99720159  0.00000000  1
  Se  Se13  1  0.61482982  0.39818315  0.26253478  1
  Se  Se14  1  0.66071794  0.87736460  0.73746522  1
  Se  Se15  1  0.61791616  0.38016527  0.72342310  1
  Se  Se16  1  0.10358837  0.34133926  0.27657690  1
  O  O17  1  0.89139346  0.29278097  0.56753521  1
  O  O18  1  0.86031618  0.45892867  0.43246479  1
  O  O19  1  0.71915707  0.13598956  0.40846378  1
  O  O20  1  0.54445334  0.12762085  0.59153622  1
  O  O21  1  0.53845105  0.25691545  0.30733691  1
  O  O22  1  0.56425236  0.84578796  0.69266309  1
  O  O23  1  0.73180897  0.43190724  0.73571959  1
  O  O24  1  0.16762683  0.46752856  0.26428041  1
  O  O25  1  0.07843653  0.38679440  0.68823073  1
  O  O26  1  0.07502513  0.76666727  0.31176927  1
  O  O27  1  0.61583622  0.92407223  0.33003765  1
  O  O28  1  0.25410988  0.94587387  0.66996235  1
  O  O29  1  0.30913061  0.46802322  0.88867269  1
  O  O30  1  0.35669591  0.19780330  0.11132731  1
  O  O31  1  0.59752764  0.69805325  0.09098714  1
  O  O32  1  0.78904040  0.68851478  0.90901286  1
  O  O33  1  0.08825524  0.18611968  0.65076144  1
  O  O34  1  0.83688112  0.73901668  0.34923856  1
  O  O35  1  0.80511778  0.14902453  0.92759993  1
  O  O36  1  0.07662447  0.73271771  0.07240007  1
  O  O37  1  0.82459629  0.17902381  0.07957980  1
  O  O38  1  0.25860361  0.90417610  0.92042020  1
  O  O39  1  0.83033114  0.90948329  0.35689185  1
  O  O40  1  0.26637515  0.18722299  0.64310815  1
  O  O41  1  0.04978187  0.17094470  0.90281787  1
  O  O42  1  0.07376257  0.95259973  0.09718213  1
  O  O43  1  0.82490477  0.93609645  0.12179442  1
  O  O44  1  0.05789088  0.94669919  0.87820558  1
  O  O45  1  0.29125105  0.40817191  0.40742280  1
  O  O46  1  0.81559471  0.69867385  0.59257720  1
  O  O47  1  0.82135585  0.36040367  0.91084383  1
  O  O48  1  0.27124749  0.73219968  0.08915617  1
  O  O49  1  0.62923521  0.17268215  0.10912757  1
  O  O50  1  0.28180971  0.73836277  0.89087243  1
  O  O51  1  0.66767114  0.72593047  0.54044816  1
  O  O52  1  0.26637863  0.20811930  0.45955184  1
  O  O53  1  0.52627826  0.47840307  0.45380433  1
  O  O54  1  0.93220740  0.98008259  0.54619567  1
  O  O55  1  0.00446414  0.45693035  -0.00064733  1
  O  O56  1  0.45628302  0.00381680  0.00064733  1
  O  O57  1  0.50952504  0.48561482  0.29015640  1
  O  O58  1  0.77577122  0.79968144  0.70984360  1
  O  O59  1  0.74799451  0.47717970  0.08964715  1
  O  O60  1  0.56682685  0.83764166  0.91035285  1
  O  O61  1  0.47698282  0.24496815  0.02659646  1
  O  O62  1  0.27156460  0.50357927  0.97340354  1
  O  O63  1  0.52714782  0.46492818  0.69781522  1
  O  O64  1  0.16274340  0.22496304  0.30218478  1
  O  O65  1  0.11118509  0.21903432  0.06227068  1
  O  O66  1  0.28130500  0.17345577  0.93772932  1
  O  O67  1  0.81011680  0.72321285  0.07654131  1
  O  O68  1  0.79975416  0.88665811  0.92345869  1
  O  O69  1  0.09225124  0.59225124  0.50000000  1
  O  O70  1  0.33660367  0.83660367  0.50000000  1
  O  O71  1  0.26332940  0.38308072  0.68977319  1
  O  O72  1  0.07285391  0.95310259  0.31022681  1
  O  O73  1  0.05746966  0.44178003  0.89725961  1
  O  O74  1  0.33903964  0.95472927  0.10274039  1
  O  O75  1  0.59657788  0.90976643  0.14768152  1
  O  O76  1  0.05744795  0.74425940  0.85231848  1
  O  O77  1  0.62303474  0.72208619  0.31858030  1
  O  O78  1  0.04066649  0.94161504  0.68141970  1
  O  O79  1  0.59359792  0.09359792  0.50000000  1
  O  O80  1  0.91481455  0.41481455  0.50000000  1
  O  O81  1  0.30029652  0.71939337  0.50897598  1
  O  O82  1  0.22836936  0.80927250  0.49102402  1
  O  O83  1  0.66152397  0.38895631  0.37335650  1
  O  O84  1  0.76231282  0.03488048  0.62664350  1
  O  O85  1  0.59983632  0.24672585  0.72900831  1
  O  O86  1  0.97573416  0.32884463  0.27099169  1