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Ca3NpRh8

Alexandria ALEX

Alex-ID: agm005990875 · 空间群: R3m (#160)

基础信息

化学式
Ca3NpRh8
Alex-ID
agm005990875
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
215.63
ų
晶胞参数 a
5.3391
Å
晶胞参数 b
5.3391
Å
晶胞参数 c
9.2625
Å
α 角
73.25
°
β 角
73.25
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3NpRh8
Ca
3.00 · 25.0%
Np
1.00 · 8.3%
Rh
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0296
eV/atom
形成能
-0.4062
eV/atom
校正后总能量
-82.6333
eV
原始总能量
-82.6333
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
12.9977
总磁矩
2.7357
μB

其他信息

原型 ID

AB3C8_29_spg160

分解产物

Ca2NpRh3 NpRh3 CaRh2

计算时间

2023-09-07 19:03:59.385281

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: agm005990875).

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 agm005990875
data_agm005990875
_cell_length_a     5.33915
_cell_length_b     5.33914
_cell_length_c     9.26246
_cell_angle_alpha  73.24892
_cell_angle_beta   73.24894
_cell_angle_gamma  60.00000
_cell_volume       215.63079
_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 0.37425 0.37425 0.87725 1.00000
  Ca2 Ca 0.00224 0.00224 0.99327 1.00000
  Ca3 Ca 0.49765 0.49765 0.50707 1.00000
  Np1 Np 0.87523 0.87523 0.37430 1.00000
  Rh1 Rh 0.93129 0.43774 0.19323 1.00000
  Rh2 Rh 0.44343 0.93766 0.68126 1.00000
  Rh3 Rh 0.43774 0.43774 0.19323 1.00000
  Rh4 Rh 0.93766 0.93766 0.68126 1.00000
  Rh5 Rh 0.18749 0.18749 0.43754 1.00000
  Rh6 Rh 0.68764 0.68764 0.93710 1.00000
  Rh7 Rh 0.43774 0.93129 0.19323 1.00000
  Rh8 Rh 0.93766 0.44343 0.68126 1.00000
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