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NpH7Pt2

Alexandria ALEX

Alex-ID: agm006195331 · 空间群: Pmmm (#47)

基础信息

化学式
NpH7Pt2
Alex-ID
agm006195331
元素数
3
位点数
10
空间群
Pmmm (#47)
晶系
orthorhombic
体积
97.35
ų
晶胞参数 a
10.8229
Å
晶胞参数 b
11.3362
Å
晶胞参数 c
13.3507
Å
α 角
20.69
°
β 角
11.53
°
γ 角
17.30
°

组成

元素组成(原子分数)
组成信息
化学式
NpH7Pt2
Np
1.00 · 10.0%
H
7.00 · 70.0%
Pt
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0824
eV/atom
形成能
-0.1441
eV/atom
校正后总能量
-49.2364
eV
原始总能量
-49.2364
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
8.3219
总磁矩
4.7290
μB

其他信息

原型 ID

AB2C7_236_spg65

分解产物

Np(HPt)3 Np(H3Pt)4 NpH3

计算时间

2023-12-02 03:20:20

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: agm006195331).

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 agm006195331
data_agm006195331
_cell_length_a     10.82293
_cell_length_b     11.33623
_cell_length_c     13.35070
_cell_angle_alpha  20.68594
_cell_angle_beta   11.53008
_cell_angle_gamma  17.29717
_cell_volume       97.34809
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.39504 0.50004 0.40323 1.00000
  H3 H 0.24885 0.49999 0.33404 1.00000
  H4 H 0.75115 0.50001 0.66596 1.00000
  H5 H 0.52011 0.99998 0.15322 1.00000
  H6 H 0.47989 0.00002 0.84678 1.00000
  H7 H 0.60496 0.49996 0.59677 1.00000
  Pt1 Pt 0.86604 0.50000 0.92259 1.00000
  Pt2 Pt 0.13396 0.50000 0.07741 1.00000
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