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NdHg(H3Pt)2

Alexandria ALEX

Alex-ID: agm007707844 · 空间群: C2/c (#15)

基础信息

化学式
NdHg(H3Pt)2
Alex-ID
agm007707844
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
220.87
ų
晶胞参数 a
6.6270
Å
晶胞参数 b
6.6270
Å
晶胞参数 c
6.8485
Å
α 角
60.73
°
β 角
60.73
°
γ 角
64.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdHg(H3Pt)2
Nd
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
0.1052
eV/atom
形成能
-0.2995
eV/atom
校正后总能量
-79.4858
eV
原始总能量
-79.4858
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.3396
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_430_spg15

分解产物

Nd(HPt)3 HgH4 NdH4Pt Hg

计算时间

2024-07-09 19:54:04.699184

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: agm007707844).

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 agm007707844
data_agm007707844
_cell_length_a     6.62701
_cell_length_b     6.62701
_cell_length_c     6.84854
_cell_angle_alpha  60.72711
_cell_angle_beta   60.72711
_cell_angle_gamma  64.00206
_cell_volume       220.87220
_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 0.30036 0.69964 0.25000 1.00000
  Nd2 Nd 0.69964 0.30036 0.75000 1.00000
  Hg1 Hg 0.84380 0.15620 0.25000 1.00000
  Hg2 Hg 0.15620 0.84380 0.75000 1.00000
  H1 H 0.49680 0.92034 0.29851 1.00000
  H2 H 0.07966 0.50320 0.20149 1.00000
  H3 H 0.50320 0.07966 0.70149 1.00000
  H4 H 0.92034 0.49680 0.79851 1.00000
  H5 H 0.19028 0.29309 0.52484 1.00000
  H6 H 0.70691 0.80972 0.97516 1.00000
  H7 H 0.80972 0.70691 0.47516 1.00000
  H8 H 0.29309 0.19028 0.02484 1.00000
  H9 H 0.50604 0.33199 0.15281 1.00000
  H10 H 0.66801 0.49396 0.34719 1.00000
  H11 H 0.49396 0.66801 0.84719 1.00000
  H12 H 0.33199 0.50604 0.65281 1.00000
  Pt1 Pt 0.20336 0.27297 0.78166 1.00000
  Pt2 Pt 0.72703 0.79664 0.71834 1.00000
  Pt3 Pt 0.79664 0.72703 0.21834 1.00000
  Pt4 Pt 0.27297 0.20336 0.28166 1.00000
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