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NpBi(H3Rh)2

Alexandria ALEX

Alex-ID: agm007807812 · 空间群: P-1 (#2)

基础信息

化学式
NpBi(H3Rh)2
Alex-ID
agm007807812
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
226.77
ų
晶胞参数 a
5.7223
Å
晶胞参数 b
6.2236
Å
晶胞参数 c
6.4355
Å
α 角
84.62
°
β 角
84.70
°
γ 角
92.98
°

组成

元素组成(原子分数)
组成信息
化学式
NpBi(H3Rh)2
Np
2.00 · 10.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1140
eV/atom
形成能
-0.1259
eV/atom
校正后总能量
-104.4444
eV
原始总能量
-104.4444
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
16.1622
总磁矩
8.4089
μB

其他信息

原型 ID

ABC2D6_1088_spg15

分解产物

Np(H2Rh)3 NpH6Rh Bi2Rh

计算时间

2024-03-05 19:51:12.145174

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: agm007807812).

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 agm007807812
data_agm007807812
_cell_length_a     5.72229
_cell_length_b     6.22358
_cell_length_c     6.43548
_cell_angle_alpha  84.61532
_cell_angle_beta   84.69728
_cell_angle_gamma  92.98068
_cell_volume       226.77382
_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
  Np1 Np 0.47573 0.56840 0.78299 1.00000
  Np2 Np 0.52427 0.43160 0.21701 1.00000
  Bi1 Bi 0.14735 0.98021 0.74808 1.00000
  Bi2 Bi 0.85265 0.01979 0.25192 1.00000
  H1 H 0.69864 0.88348 0.75605 1.00000
  H2 H 0.12507 0.46387 0.67531 1.00000
  H3 H 0.30136 0.11652 0.24395 1.00000
  H4 H 0.87493 0.53613 0.32469 1.00000
  H5 H 0.45796 0.32354 0.55171 1.00000
  H6 H 0.83644 0.58714 0.96316 1.00000
  H7 H 0.54204 0.67646 0.44829 1.00000
  H8 H 0.16356 0.41286 0.03684 1.00000
  H9 H 0.82952 0.34290 0.62821 1.00000
  H10 H 0.63247 0.20867 0.89612 1.00000
  H11 H 0.17048 0.65710 0.37179 1.00000
  H12 H 0.36753 0.79133 0.10388 1.00000
  Rh1 Rh 0.06169 0.66012 0.13050 1.00000
  Rh2 Rh 0.38157 0.88401 0.36198 1.00000
  Rh3 Rh 0.93831 0.33988 0.86950 1.00000
  Rh4 Rh 0.61843 0.11599 0.63802 1.00000
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