NaCa(GaCl4)2

Alexandria ALEX

Alex-ID: agm004883643 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

NaCa(GaCl4)2

Alex-ID

agm004883643

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

365.22

Å³

晶胞参数 a

6.7546

晶胞参数 b

6.7546

晶胞参数 c

9.2432

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

NaCa(GaCl4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1976

eV/atom

形成能

-1.7483

eV/atom

校正后总能量

-40.3905

原始总能量

-40.3905

电子结构

间接带隙

0.0000

直接带隙

0.0569

费米能级态密度

6.1726

总磁矩

0.8651

μB

其他信息

原型 ID

ABC2D8_320_spg147

分解产物

Ca(GaCl4)2 NaGaCl3 CaCl2

计算时间

2023-01-01 22:23:13.074204

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: agm004883643).

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 agm004883643
data_agm004883643
_cell_length_a     6.75460
_cell_length_b     6.75460
_cell_length_c     9.24318
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       365.21692
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.66667 0.33333 0.24228 1.00000
  Ga2 Ga 0.33333 0.66667 0.75772 1.00000
  Cl1 Cl 0.33333 0.66667 0.99842 1.00000
  Cl2 Cl 0.32023 0.30894 0.30977 1.00000
  Cl3 Cl 0.69106 0.01129 0.30977 1.00000
  Cl4 Cl 0.66667 0.33333 0.00158 1.00000
  Cl5 Cl 0.30894 0.98871 0.69023 1.00000
  Cl6 Cl 0.67977 0.69106 0.69023 1.00000
  Cl7 Cl 0.01129 0.32023 0.69023 1.00000
  Cl8 Cl 0.98871 0.67977 0.30977 1.00000

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