Ca4(Ga8Ni3)3

Alexandria ALEX

Alex-ID: agm008596252 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ca4(Ga8Ni3)3

Alex-ID

agm008596252

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

598.94

Å³

晶胞参数 a

7.3182

晶胞参数 b

7.3240

晶胞参数 c

13.1383

α 角

95.45

β 角

95.24

γ 角

120.04

组成

元素组成（原子分数）

组成信息

化学式

Ca4(Ga8Ni3)3

4.00 · 10.8%

24.00 · 64.9%

9.00 · 24.3%

能量与稳定性

凸包上方能量

0.0053

eV/atom

形成能

-0.4194

eV/atom

校正后总能量

-148.2851

原始总能量

-148.2851

电子结构

间接带隙

0.0000

直接带隙

0.0166

费米能级态密度

9.8445

总磁矩

0.0000

μB

其他信息

原型 ID

A4B9C24_1_spg2

分解产物

CaGa4 CaGa2 Ga3Ni2

计算时间

2025-02-01 23:34:59

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: agm008596252).

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 agm008596252
data_agm008596252
_cell_length_a     7.31823
_cell_length_b     7.32395
_cell_length_c     13.13827
_cell_angle_alpha  95.44646
_cell_angle_beta   95.24314
_cell_angle_gamma  120.03587
_cell_volume       598.94001
_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
  Ca1 Ca 0.60165 0.43525 0.80371 1.00000
  Ca2 Ca 0.39835 0.56475 0.19629 1.00000
  Ca3 Ca 0.26884 0.76805 0.80346 1.00000
  Ca4 Ca 0.73116 0.23195 0.19654 1.00000
  Ga1 Ga 0.31463 0.48127 0.94963 1.00000
  Ga2 Ga 0.68537 0.51873 0.05037 1.00000
  Ga3 Ga 0.85203 0.01876 0.55691 1.00000
  Ga4 Ga 0.14797 0.98124 0.44309 1.00000
  Ga5 Ga 0.51931 0.35243 0.55648 1.00000
  Ga6 Ga 0.48069 0.64757 0.44352 1.00000
  Ga7 Ga 0.78660 0.62066 0.33949 1.00000
  Ga8 Ga 0.21340 0.37934 0.66051 1.00000
  Ga9 Ga 0.56062 0.05393 0.66036 1.00000
  Ga10 Ga 0.43938 0.94607 0.33964 1.00000
  Ga11 Ga 0.88810 0.72879 0.66072 1.00000
  Ga12 Ga 0.11190 0.27121 0.33928 1.00000
  Ga13 Ga 0.65167 0.15055 0.95016 1.00000
  Ga14 Ga 0.34833 0.84945 0.04984 1.00000
  Ga15 Ga 0.98465 0.81803 0.95262 1.00000
  Ga16 Ga 0.01535 0.18197 0.04738 1.00000
  Ga17 Ga 0.81415 0.31493 0.44361 1.00000
  Ga18 Ga 0.18585 0.68507 0.55639 1.00000
  Ga19 Ga 0.27118 0.10431 0.18574 1.00000
  Ga20 Ga 0.72882 0.89569 0.81426 1.00000
  Ga21 Ga 0.93818 0.31499 0.81343 1.00000
  Ga22 Ga 0.06182 0.68501 0.18657 1.00000
  Ga23 Ga 0.14875 0.10477 0.81424 1.00000
  Ga24 Ga 0.85125 0.89523 0.18576 1.00000
  Ni1 Ni 0.87869 0.38543 0.63530 1.00000
  Ni2 Ni 0.12131 0.61457 0.36470 1.00000
  Ni3 Ni 0.33884 0.16954 0.00030 1.00000
  Ni4 Ni 0.66116 0.83046 0.99970 1.00000
  Ni5 Ni 0.46022 0.29363 0.36475 1.00000
  Ni6 Ni 0.53978 0.70637 0.63525 1.00000
  Ni7 Ni 0.21829 0.04525 0.63539 1.00000
  Ni8 Ni 0.78171 0.95475 0.36461 1.00000
  Ni9 Ni 0.00000 0.50000 0.00000 1.00000

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