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CeMn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007403515 · 空间群: P-1 (#2)

基础信息

化学式
CeMn(H4Pd)2
Alex-ID
agm007403515
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
103.43
ų
晶胞参数 a
4.0560
Å
晶胞参数 b
4.8795
Å
晶胞参数 c
6.5007
Å
α 角
63.98
°
β 角
73.13
°
γ 角
64.36
°

组成

元素组成(原子分数)
组成信息
化学式
CeMn(H4Pd)2
Ce
1.00 · 8.3%
Mn
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1079
eV/atom
形成能
-0.2173
eV/atom
校正后总能量
-54.0145
eV
原始总能量
-54.0145
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0068
eV
费米能级态密度
6.4333
总磁矩
3.6368
μB

其他信息

原型 ID

ABC2D8_14_spg1

分解产物

CeH7Pd5 MnH2 H4Pd CeMnH5

计算时间

2025-05-27 08:22:07

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: agm007403515).

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 agm007403515
data_agm007403515
_cell_length_a     4.05597
_cell_length_b     4.87948
_cell_length_c     6.50075
_cell_angle_alpha  63.97933
_cell_angle_beta   73.13032
_cell_angle_gamma  64.35873
_cell_volume       103.42662
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.21375 0.13411 0.45770 1.00000
  H2 H 0.74435 0.34092 0.12607 1.00000
  H3 H 0.78625 0.86589 0.54230 1.00000
  H4 H 0.00208 0.68107 0.26710 1.00000
  H5 H 0.99792 0.31893 0.73290 1.00000
  H6 H 0.32764 0.94727 0.15429 1.00000
  H7 H 0.67236 0.05273 0.84571 1.00000
  H8 H 0.25565 0.65908 0.87393 1.00000
  Pd1 Pd 0.25967 0.32221 0.16650 1.00000
  Pd2 Pd 0.74033 0.67779 0.83350 1.00000
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