Ga(Ni2As)4

Alexandria ALEX

Alex-ID: agm097586476 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ga(Ni2As)4

Alex-ID

agm097586476

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

171.68

Å³

晶胞参数 a

4.2636

晶胞参数 b

6.9084

晶胞参数 c

6.6175

α 角

116.77

β 角

99.08

γ 角

83.74

组成

元素组成（原子分数）

组成信息

化学式

Ga(Ni2As)4

1.00 · 7.7%

8.00 · 61.5%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.1248

eV/atom

形成能

-0.1844

eV/atom

校正后总能量

-70.2961

原始总能量

-70.2961

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.1515

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_519_spg1

分解产物

Ga3Ni5 GaNi5As Ni11As8

计算时间

2025-06-17 11:48:50

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: agm097586476).

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

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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 agm097586476
data_agm097586476
_cell_length_a     4.26362
_cell_length_b     6.90835
_cell_length_c     6.61747
_cell_angle_alpha  116.77236
_cell_angle_beta   99.08305
_cell_angle_gamma  83.73690
_cell_volume       171.67897
_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
  Ga1 Ga 0.41599 0.82155 0.91769 1.00000
  Ni1 Ni 0.79368 0.87836 0.26151 1.00000
  Ni2 Ni 0.64106 0.49619 0.17067 1.00000
  Ni3 Ni 0.79599 0.23838 0.67449 1.00000
  Ni4 Ni 0.70190 0.87098 0.63794 1.00000
  Ni5 Ni 0.42128 0.20086 0.27043 1.00000
  Ni6 Ni 0.17803 0.65165 0.43314 1.00000
  Ni7 Ni 0.26132 0.45132 0.68118 1.00000
  Ni8 Ni 0.32707 0.18171 0.87656 1.00000
  As1 As 0.87034 0.12116 0.03045 1.00000
  As2 As 0.08581 0.54934 0.03372 1.00000
  As3 As 0.72826 0.50544 0.53287 1.00000
  As4 As 0.27928 0.03306 0.47935 1.00000

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