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Np2Ti5Sb3H2

Alexandria ALEX

Alex-ID: agm006404516 · 空间群: I4/mmm (#139)

基础信息

化学式
Np2Ti5Sb3H2
Alex-ID
agm006404516
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
212.26
ų
晶胞参数 a
12.6032
Å
晶胞参数 b
12.6032
Å
晶胞参数 c
12.6032
Å
α 角
160.99
°
β 角
160.99
°
γ 角
27.01
°

组成

元素组成(原子分数)
组成信息
化学式
Np2Ti5Sb3H2
Np
2.00 · 16.7%
Ti
5.00 · 41.7%
Sb
3.00 · 25.0%
H
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0665
eV/atom
形成能
-0.4018
eV/atom
校正后总能量
-89.0240
eV
原始总能量
-89.0240
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
16.8518
总磁矩
-10.4050
μB

其他信息

原型 ID

A2B2C3D5_12_spg139

分解产物

Np2Sb TiH2 Ti4Sb2H Np

计算时间

2024-02-27 09:31:11

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: agm006404516).

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 agm006404516
data_agm006404516
_cell_length_a     12.60319
_cell_length_b     12.60319
_cell_length_c     12.60319
_cell_angle_alpha  160.99294
_cell_angle_beta   160.99294
_cell_angle_gamma  27.00626
_cell_volume       212.25866
_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 0.70784 0.70784 0.00000 1.00000
  Np2 Np 0.29216 0.29216 0.00000 1.00000
  Ti1 Ti 0.58201 0.08201 0.50000 1.00000
  Ti2 Ti 0.41799 0.91799 0.50000 1.00000
  Ti3 Ti 0.08201 0.58201 0.50000 1.00000
  Ti4 Ti 0.91799 0.41799 0.50000 1.00000
  Ti5 Ti 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.16285 0.16285 0.00000 1.00000
  Sb2 Sb 0.83715 0.83715 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41861 0.41861 0.00000 1.00000
  H2 H 0.58139 0.58139 0.00000 1.00000
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