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CaH4Pd

Alexandria ALEX

Alex-ID: agm003745136 · 空间群: C2/m (#12)

基础信息

化学式
CaH4Pd
Alex-ID
agm003745136
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
143.05
ų
晶胞参数 a
3.8397
Å
晶胞参数 b
5.7531
Å
晶胞参数 c
7.1590
Å
α 角
105.39
°
β 角
90.00
°
γ 角
109.49
°

组成

元素组成(原子分数)
组成信息
化学式
CaH4Pd
Ca
2.00 · 16.7%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1585
eV/atom
形成能
-0.3456
eV/atom
校正后总能量
-44.4554
eV
原始总能量
-44.4554
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1448
eV
费米能级态密度
1.0134
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1699_spg12

分解产物

Ca(H6Pd)2 CaH10 CaH3Pd

计算时间

2022-05-02 05:35:58.118505

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: agm003745136).

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 agm003745136
data_agm003745136
_cell_length_a     3.83968
_cell_length_b     5.75310
_cell_length_c     7.15901
_cell_angle_alpha  105.39131
_cell_angle_beta   90.00000
_cell_angle_gamma  109.49383
_cell_volume       143.04735
_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
  Ca1 Ca 0.16895 0.33791 0.20755 1.00000
  Ca2 Ca 0.83105 0.66209 0.79245 1.00000
  H1 H 0.06345 0.12690 0.43099 1.00000
  H2 H 0.06276 0.12552 0.89761 1.00000
  H3 H 0.74394 0.48787 0.33114 1.00000
  H4 H 0.60028 0.20057 0.69329 1.00000
  H5 H 0.39972 0.79943 0.30671 1.00000
  H6 H 0.25606 0.51213 0.66886 1.00000
  H7 H 0.93724 0.87448 0.10239 1.00000
  H8 H 0.93655 0.87310 0.56901 1.00000
  Pd1 Pd 0.10138 0.20275 0.68552 1.00000
  Pd2 Pd 0.89862 0.79725 0.31448 1.00000
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