NpV(H4Rh)2

Alexandria ALEX

Alex-ID: agm007155236 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

NpV(H4Rh)2

Alex-ID

agm007155236

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

99.11

Å³

晶胞参数 a

4.6080

晶胞参数 b

4.6072

晶胞参数 c

6.0127

α 角

67.46

β 角

67.49

γ 角

59.95

组成

元素组成（原子分数）

组成信息

化学式

NpV(H4Rh)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.1559

eV/atom

形成能

-0.1076

eV/atom

校正后总能量

-63.9711

原始总能量

-63.9711

电子结构

间接带隙

0.0000

直接带隙

0.0009

费米能级态密度

14.4313

总磁矩

-3.1580

μB

其他信息

原型 ID

ABC2D8_35_spg2

分解产物

V2HRh6 VH2 NpH6Rh H8Rh3

计算时间

2025-05-27 08:56:32

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: agm007155236).

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

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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 agm007155236
data_agm007155236
_cell_length_a     4.60801
_cell_length_b     4.60721
_cell_length_c     6.01266
_cell_angle_alpha  67.46346
_cell_angle_beta   67.49339
_cell_angle_gamma  59.95434
_cell_volume       99.10704
_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 0.50000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.81405 0.81290 0.55982 1.00000
  H2 H 0.71163 0.35577 0.81907 1.00000
  H3 H 0.18595 0.18710 0.44018 1.00000
  H4 H 0.35565 0.11266 0.81804 1.00000
  H5 H 0.64435 0.88734 0.18196 1.00000
  H6 H 0.11325 0.71042 0.82000 1.00000
  H7 H 0.88675 0.28958 0.18000 1.00000
  H8 H 0.28837 0.64423 0.18093 1.00000
  Rh1 Rh 0.70543 0.70569 0.88303 1.00000
  Rh2 Rh 0.29457 0.29431 0.11697 1.00000

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