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Pm5Hg2HC

Alexandria ALEX

Alex-ID: agm005158337 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pm5Hg2HC
Alex-ID
agm005158337
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
459.34
ų
晶胞参数 a
3.8357
Å
晶胞参数 b
9.1950
Å
晶胞参数 c
13.3166
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.04
°

组成

元素组成(原子分数)
组成信息
化学式
Pm5Hg2HC
Pm
10.00 · 55.6%
Hg
4.00 · 22.2%
H
2.00 · 11.1%
C
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0346
eV/atom
形成能
-0.3517
eV/atom
校正后总能量
-80.2069
eV
原始总能量
-80.2069
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0172
eV
费米能级态密度
16.1324
总磁矩
1.8088
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

Pm3HgC Pm2HgH2 Pm2Hg

计算时间

2023-01-07 22:01:47.901643

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: agm005158337).

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 agm005158337
data_agm005158337
_cell_length_a     3.83568
_cell_length_b     9.19500
_cell_length_c     13.31662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.03881
_cell_volume       459.33521
_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
  Pm1 Pm 0.33627 0.67255 0.01556 1.00000
  Pm2 Pm 0.69220 0.38440 0.88666 1.00000
  Pm3 Pm 0.50102 0.00204 0.77716 1.00000
  Pm4 Pm 0.30625 0.61250 0.64802 1.00000
  Pm5 Pm 0.94958 0.89916 0.52199 1.00000
  Pm6 Pm 0.66373 0.32745 0.51556 1.00000
  Pm7 Pm 0.30780 0.61560 0.38666 1.00000
  Pm8 Pm 0.49898 0.99796 0.27716 1.00000
  Pm9 Pm 0.69375 0.38750 0.14802 1.00000
  Pm10 Pm 0.05042 0.10084 0.02199 1.00000
  Hg1 Hg 0.87132 0.74264 0.82836 1.00000
  Hg2 Hg 0.12555 0.25110 0.70117 1.00000
  Hg3 Hg 0.12868 0.25736 0.32836 1.00000
  Hg4 Hg 0.87445 0.74890 0.20117 1.00000
  H1 H 0.56668 0.13337 0.92684 1.00000
  H2 H 0.43332 0.86663 0.42684 1.00000
  C1 C 0.80510 0.61020 0.51822 1.00000
  C2 C 0.19490 0.38980 0.01822 1.00000
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