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NbHg(H3Pt)2

Alexandria ALEX

Alex-ID: agm007707577 · 空间群: C2/c (#15)

基础信息

化学式
NbHg(H3Pt)2
Alex-ID
agm007707577
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
208.78
ų
晶胞参数 a
5.7127
Å
晶胞参数 b
5.7127
Å
晶胞参数 c
6.9730
Å
α 角
74.48
°
β 角
105.52
°
γ 角
102.34
°

组成

元素组成(原子分数)
组成信息
化学式
NbHg(H3Pt)2
Nb
2.00 · 10.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1999
eV/atom
形成能
-0.0425
eV/atom
校正后总能量
-84.9405
eV
原始总能量
-84.9405
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0426
eV
费米能级态密度
6.5891
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1154_spg15

分解产物

HgH4 H2 NbPt2

计算时间

2025-05-27 04:06:05

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: agm007707577).

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 agm007707577
data_agm007707577
_cell_length_a     5.71271
_cell_length_b     5.71271
_cell_length_c     6.97303
_cell_angle_alpha  74.47908
_cell_angle_beta   105.52092
_cell_angle_gamma  102.33536
_cell_volume       208.78352
_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
  Nb1 Nb 0.57959 0.57959 0.75000 1.00000
  Nb2 Nb 0.42041 0.42041 0.25000 1.00000
  Hg1 Hg 0.99732 0.99732 0.75000 1.00000
  Hg2 Hg 0.00268 0.00268 0.25000 1.00000
  H1 H 0.49031 0.83403 0.84223 1.00000
  H2 H 0.83403 0.49031 0.65777 1.00000
  H3 H 0.50969 0.16597 0.15777 1.00000
  H4 H 0.16597 0.50969 0.34223 1.00000
  H5 H 0.54681 0.21272 0.86132 1.00000
  H6 H 0.21272 0.54681 0.63868 1.00000
  H7 H 0.45319 0.78728 0.13868 1.00000
  H8 H 0.78728 0.45319 0.36132 1.00000
  H9 H 0.36993 0.35298 0.53929 1.00000
  H10 H 0.35298 0.36993 0.96071 1.00000
  H11 H 0.63007 0.64702 0.46071 1.00000
  H12 H 0.64702 0.63007 0.03929 1.00000
  Pt1 Pt 0.91113 0.51227 0.15468 1.00000
  Pt2 Pt 0.51227 0.91113 0.34532 1.00000
  Pt3 Pt 0.08887 0.48773 0.84532 1.00000
  Pt4 Pt 0.48773 0.08887 0.65468 1.00000
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