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Na(As3Ir)4

Alexandria ALEX

Alex-ID: agm006011663 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式
Na(As3Ir)4
Alex-ID
agm006011663
元素数
3
位点数
17
空间群
Im-3 (#204)
晶系
cubic
体积
323.40
ų
晶胞参数 a
7.4895
Å
晶胞参数 b
7.4895
Å
晶胞参数 c
7.4895
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Na(As3Ir)4
Na
1.00 · 5.9%
As
12.00 · 70.6%
Ir
4.00 · 23.5%

能量与稳定性

凸包上方能量
0.0094
eV/atom
形成能
-0.4235
eV/atom
校正后总能量
-99.7562
eV
原始总能量
-99.7562
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.9116
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_97_spg204

分解产物

As3Ir As2Ir NaAs

计算时间

2023-08-07 16:28:35.561686

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: agm006011663).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm006011663
data_agm006011663
_cell_length_a     7.48952
_cell_length_b     7.48951
_cell_length_c     7.48951
_cell_angle_alpha  109.47120
_cell_angle_beta   109.47125
_cell_angle_gamma  109.47126
_cell_volume       323.39891
_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
  As1 As 0.85364 0.34729 0.20093 1.00000
  As2 As 0.34729 0.49364 0.14636 1.00000
  As3 As 0.79907 0.14636 0.65271 1.00000
  As4 As 0.34729 0.20093 0.85364 1.00000
  As5 As 0.20093 0.85364 0.34729 1.00000
  As6 As 0.65271 0.50636 0.85364 1.00000
  As7 As 0.49364 0.14636 0.34729 1.00000
  As8 As 0.50636 0.85364 0.65271 1.00000
  As9 As 0.65271 0.79907 0.14636 1.00000
  As10 As 0.85364 0.65271 0.50636 1.00000
  As11 As 0.14636 0.34729 0.49365 1.00000
  As12 As 0.14636 0.65271 0.79907 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.00000 0.00000 0.50000 1.00000
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