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Ac3NdRh3

Alexandria ALEX

Alex-ID: agm005883245 · 空间群: I4_132 (#214)

Alexandria Database API

基础信息

化学式
Ac3NdRh3
Alex-ID
agm005883245
元素数
3
位点数
28
空间群
I4_132 (#214)
晶系
cubic
体积
856.37
ų
晶胞参数 a
10.3616
Å
晶胞参数 b
10.3616
Å
晶胞参数 c
10.3616
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
Ac3NdRh3
Ac
12.00 · 42.9%
Nd
4.00 · 14.3%
Rh
12.00 · 42.9%

能量与稳定性

凸包上方能量
0.0420
eV/atom
形成能
-0.6108
eV/atom
校正后总能量
-173.7108
eV
原始总能量
-173.7108
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
11.1373
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C3_79_spg214

分解产物

Nd3Rh2 Ac6Rh5 Ac3Rh2

计算时间

2023-08-06 14:44:00.048064

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: agm005883245).

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 agm005883245
data_agm005883245
_cell_length_a     10.36164
_cell_length_b     10.36164
_cell_length_c     10.36164
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       856.37344
_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
  Ac1 Ac 0.25608 0.00608 0.01217 1.00000
  Ac2 Ac 0.75000 0.74391 0.75608 1.00000
  Ac3 Ac 0.51217 0.75609 0.00608 1.00000
  Ac4 Ac 0.99391 0.25000 0.00608 1.00000
  Ac5 Ac 0.24391 0.75609 0.25000 1.00000
  Ac6 Ac 0.50608 0.49391 0.25000 1.00000
  Ac7 Ac 0.25609 0.25000 0.74391 1.00000
  Ac8 Ac 0.24392 0.48783 0.49391 1.00000
  Ac9 Ac 0.75000 0.00608 0.49391 1.00000
  Ac10 Ac 0.98783 0.49391 0.74391 1.00000
  Ac11 Ac 0.99391 0.74391 0.48783 1.00000
  Ac12 Ac 0.50608 0.01217 0.75608 1.00000
  Nd1 Nd 0.75000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.25000 0.50000 1.00000
  Nd3 Nd 0.75000 0.25000 0.25000 1.00000
  Nd4 Nd 0.00000 0.00000 0.25000 1.00000
  Rh1 Rh 0.00659 0.50330 0.25330 1.00000
  Rh2 Rh 0.49670 0.99341 0.24670 1.00000
  Rh3 Rh 0.25000 0.99670 0.50330 1.00000
  Rh4 Rh 0.00330 0.75000 0.99670 1.00000
  Rh5 Rh 0.00330 0.25330 0.50659 1.00000
  Rh6 Rh 0.74670 0.99670 0.99341 1.00000
  Rh7 Rh 0.75330 0.50659 0.50330 1.00000
  Rh8 Rh 0.74670 0.75000 0.25330 1.00000
  Rh9 Rh 0.49341 0.24670 0.99670 1.00000
  Rh10 Rh 0.25000 0.25330 0.24670 1.00000
  Rh11 Rh 0.75330 0.24670 0.75000 1.00000
  Rh12 Rh 0.49670 0.50330 0.75000 1.00000
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