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H7Pd2C

Alexandria ALEX

Alex-ID: agm006201320 · 空间群: P1 (#1)

基础信息

化学式
H7Pd2C
Alex-ID
agm006201320
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
117.48
ų
晶胞参数 a
9.2720
Å
晶胞参数 b
8.9404
Å
晶胞参数 c
12.0552
Å
α 角
153.63
°
β 角
21.22
°
γ 角
160.88
°

组成

元素组成(原子分数)
组成信息
化学式
H7Pd2C
H
7.00 · 70.0%
C
1.00 · 10.0%
Pd
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1016
eV/atom
形成能
-0.1580
eV/atom
校正后总能量
-43.8679
eV
原始总能量
-43.8679
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
0.6504
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1049_spg1

分解产物

H4Pd HPd H4C

计算时间

2023-11-04 09:20:16

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: agm006201320).

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 agm006201320
data_agm006201320
_cell_length_a     9.27198
_cell_length_b     8.94041
_cell_length_c     12.05517
_cell_angle_alpha  153.62718
_cell_angle_beta   21.21724
_cell_angle_gamma  160.88279
_cell_volume       117.47601
_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
  H1 H 0.11149 0.65230 0.04298 1.00000
  H2 H 0.96508 0.12814 0.80278 1.00000
  H3 H 0.22254 0.47859 0.97208 1.00000
  H4 H 0.11841 0.20396 0.14367 1.00000
  H5 H 0.15335 0.71495 0.60433 1.00000
  H6 H 0.54620 0.17611 0.21045 1.00000
  H7 H 0.00567 0.56533 0.78361 1.00000
  C1 C 0.96100 0.35838 0.00706 1.00000
  Pd1 Pd 0.56890 0.14352 0.70490 1.00000
  Pd2 Pd 0.57976 0.63611 0.19630 1.00000
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