Cr6Ga2Ge2As12O49

Alexandria ALEX

Alex-ID: agm010143544 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cr6Ga2Ge2As12O49

Alex-ID

agm010143544

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

976.24

Å³

晶胞参数 a

8.6331

晶胞参数 b

8.6159

晶胞参数 c

15.9419

α 角

74.51

β 角

105.86

γ 角

119.93

组成

元素组成（原子分数）

组成信息

化学式

Cr6Ga2Ge2As12O49

6.00 · 8.5%

2.00 · 2.8%

12.00 · 16.9%

49.00 · 69.0%

能量与稳定性

凸包上方能量

0.0464

eV/atom

形成能

-1.7654

eV/atom

校正后总能量

-497.1212

原始总能量

-450.6310

电子结构

间接带隙

0.6226

直接带隙

0.6245

费米能级态密度

-0.6595

总磁矩

11.9863

μB

其他信息

原型 ID

A2B2C6D12E49_0_spg148

分解产物

CrAsO4 Ge5As6O25 As2O5 GaAsO4 Cr2O7

计算时间

2024-06-01 19:15:34.330848

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010143544).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

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

# CIF generated by HEAS from Alexandria entry agm010143544
data_agm010143544
_cell_length_a     8.63310
_cell_length_b     8.61591
_cell_length_c     15.94186
_cell_angle_alpha  74.50607
_cell_angle_beta   105.86251
_cell_angle_gamma  119.93390
_cell_volume       976.24136
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cr1 Cr 0.33966 0.65802 0.02317 1.00000
  Cr2 Cr 0.93067 0.06948 0.79496 1.00000
  Cr3 Cr 0.75686 0.23596 0.27552 1.00000
  Cr4 Cr 0.24314 0.76404 0.72448 1.00000
  Cr5 Cr 0.06933 0.93052 0.20504 1.00000
  Cr6 Cr 0.66034 0.34198 0.97683 1.00000
  Ga1 Ga 0.17607 0.82503 0.52498 1.00000
  Ga2 Ga 0.82393 0.17497 0.47502 1.00000
  Ge1 Ge 0.46145 0.53725 0.38492 1.00000
  Ge2 Ge 0.53855 0.46275 0.61508 1.00000
  As1 As 0.88439 0.85181 0.63222 1.00000
  As2 As 0.14945 0.40237 0.63254 1.00000
  As3 As 0.85055 0.59763 0.36746 1.00000
  As4 As 0.29795 0.99978 0.87938 1.00000
  As5 As 0.57857 0.70157 0.87918 1.00000
  As6 As 0.11561 0.14819 0.36778 1.00000
  As7 As 0.42143 0.29843 0.12082 1.00000
  As8 As 0.99849 0.57493 0.12318 1.00000
  As9 As 0.40142 0.88220 0.36972 1.00000
  As10 As 0.70205 0.00022 0.12062 1.00000
  As11 As 0.00151 0.42507 0.87682 1.00000
  As12 As 0.59858 0.11780 0.63028 1.00000
  O1 O 0.69070 0.65815 0.66458 1.00000
  O2 O 0.94358 0.66303 0.46836 1.00000
  O3 O 0.10455 0.79907 0.13966 1.00000
  O4 O 0.63226 0.31166 0.66422 1.00000
  O5 O 0.37203 0.96257 0.62284 1.00000
  O6 O 0.18885 0.05712 0.46875 1.00000
  O7 O 0.70322 0.01565 0.71207 1.00000
  O8 O 0.95896 0.21026 0.37600 1.00000
  O9 O 0.79715 0.53075 0.05105 1.00000
  O10 O 0.36774 0.68834 0.33578 1.00000
  O11 O 0.53758 0.48058 0.90391 1.00000
  O12 O 0.62797 0.03743 0.37716 1.00000
  O13 O 0.78508 0.20258 0.05110 1.00000
  O14 O 0.19922 0.16072 0.13760 1.00000
  O15 O 0.29678 0.98435 0.28793 1.00000
  O16 O 0.04104 0.78974 0.62400 1.00000
  O17 O 0.47973 0.84902 0.09434 1.00000
  O18 O 0.20285 0.46925 0.94895 1.00000
  O19 O 0.66011 0.19098 0.52905 1.00000
  O20 O 0.65541 0.62896 0.33557 1.00000
  O21 O 0.52027 0.15098 0.90566 1.00000
  O22 O 0.46802 0.21625 0.04887 1.00000
  O23 O 0.30930 0.34185 0.33542 1.00000
  O24 O 0.46242 0.51942 0.09609 1.00000
  O25 O 0.33989 0.80902 0.47095 1.00000
  O26 O 0.78869 0.37092 0.37556 1.00000
  O27 O 0.34459 0.37104 0.66443 1.00000
  O28 O 0.69475 0.04546 0.22143 1.00000
  O29 O 0.03251 0.30272 0.71689 1.00000
  O30 O 0.42821 0.70450 0.78019 1.00000
  O31 O 0.50000 0.50000 0.50000 1.00000
  O32 O 0.16310 0.10353 0.86303 1.00000
  O33 O 0.01200 0.02688 0.28406 1.00000
  O34 O 0.15244 0.53804 0.09368 1.00000
  O35 O 0.81115 0.94288 0.53125 1.00000
  O36 O 0.83690 0.89647 0.13697 1.00000
  O37 O 0.96749 0.69728 0.28311 1.00000
  O38 O 0.57179 0.29550 0.21981 1.00000
  O39 O 0.98800 0.97312 0.71594 1.00000
  O40 O 0.80078 0.83928 0.86240 1.00000
  O41 O 0.30525 0.95454 0.77857 1.00000
  O42 O 0.04915 0.58330 0.78148 1.00000
  O43 O 0.53198 0.78375 0.95113 1.00000
  O44 O 0.05642 0.33697 0.53164 1.00000
  O45 O 0.84756 0.46196 0.90632 1.00000
  O46 O 0.89545 0.20093 0.86034 1.00000
  O47 O 0.21492 0.79742 0.94890 1.00000
  O48 O 0.21131 0.62908 0.62444 1.00000
  O49 O 0.95085 0.41670 0.21852 1.00000

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