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NdH7(OsPt)2

Alexandria ALEX

Alex-ID: agm006450152 · 空间群: Cm (#8)

基础信息

化学式
NdH7(OsPt)2
Alex-ID
agm006450152
元素数
4
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
114.28
ų
晶胞参数 a
6.9453
Å
晶胞参数 b
6.9453
Å
晶胞参数 c
5.1100
Å
α 角
73.06
°
β 角
73.06
°
γ 角
29.09
°

组成

元素组成(原子分数)
组成信息
化学式
NdH7(OsPt)2
Nd
1.00 · 8.3%
H
7.00 · 58.3%
Os
2.00 · 16.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.3316
eV/atom
形成能
-0.0148
eV/atom
校正后总能量
-62.2632
eV
原始总能量
-62.2632
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0224
eV
费米能级态密度
4.9826
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_152_spg44

分解产物

Nd(H3Pt)4 NdH5Os Nd(HPt)3 Os

计算时间

2024-02-29 04:45:38.815975

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: agm006450152).

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 agm006450152
data_agm006450152
_cell_length_a     6.94526
_cell_length_b     6.94526
_cell_length_c     5.10999
_cell_angle_alpha  73.06249
_cell_angle_beta   73.06249
_cell_angle_gamma  29.08964
_cell_volume       114.28072
_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
  Nd1 Nd 0.99751 0.99751 0.97358 1.00000
  H1 H 0.40068 0.40068 0.23043 1.00000
  H2 H 0.78418 0.78418 0.18534 1.00000
  H3 H 0.08024 0.08024 0.37402 1.00000
  H4 H 0.59923 0.59923 0.04944 1.00000
  H5 H 0.20732 0.20732 0.68716 1.00000
  H6 H 0.91926 0.91926 0.49380 1.00000
  H7 H 0.50637 0.50637 0.66625 1.00000
  Os1 Os 0.38942 0.38942 0.57427 1.00000
  Os2 Os 0.61334 0.61334 0.37613 1.00000
  Pt1 Pt 0.28127 0.28127 0.12721 1.00000
  Pt2 Pt 0.72117 0.72117 0.76268 1.00000
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