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CsHPd

Alexandria ALEX

Alex-ID: agm005643539 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
CsHPd
Alex-ID
agm005643539
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
327.66
ų
晶胞参数 a
6.1485
Å
晶胞参数 b
5.5690
Å
晶胞参数 c
9.5693
Å
α 角
90.00
°
β 角
90.13
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsHPd
Cs
4.00 · 33.3%
H
4.00 · 33.3%
Pd
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2977
eV/atom
校正后总能量
-40.7286
eV
原始总能量
-40.7286
eV

电子结构

间接带隙
1.2194
eV
直接带隙
1.2199
eV
费米能级态密度
-0.0102
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_1874_spg63

分解产物

CsHPd

计算时间

2023-06-17 16:17:01.905631

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: agm005643539).

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 agm005643539
data_agm005643539
_cell_length_a     6.14849
_cell_length_b     5.56896
_cell_length_c     9.56931
_cell_angle_alpha  90.00002
_cell_angle_beta   90.12767
_cell_angle_gamma  90.00000
_cell_volume       327.65934
_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
  Cs1 Cs 0.74982 0.24871 0.92282 1.00000
  Cs2 Cs 0.75018 0.74871 0.57718 1.00000
  Cs3 Cs 0.25018 0.75129 0.07718 1.00000
  Cs4 Cs 0.24982 0.25129 0.42282 1.00000
  H1 H 0.24940 0.25444 0.86043 1.00000
  H2 H 0.25060 0.75444 0.63957 1.00000
  H3 H 0.75060 0.74556 0.13957 1.00000
  H4 H 0.74940 0.24556 0.36043 1.00000
  Pd1 Pd 0.25002 0.00423 0.75014 1.00000
  Pd2 Pd 0.24998 0.50423 0.74986 1.00000
  Pd3 Pd 0.74998 0.99577 0.24986 1.00000
  Pd4 Pd 0.75002 0.49577 0.25014 1.00000
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