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CeGa(H4Pd)2

Alexandria ALEX

Alex-ID: agm007449138 · 空间群: P1 (#1)

基础信息

化学式
CeGa(H4Pd)2
Alex-ID
agm007449138
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
116.05
ų
晶胞参数 a
5.0648
Å
晶胞参数 b
5.1040
Å
晶胞参数 c
7.1688
Å
α 角
57.29
°
β 角
61.32
°
γ 角
49.44
°

组成

元素组成(原子分数)
组成信息
化学式
CeGa(H4Pd)2
Ce
1.00 · 8.3%
Ga
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
0.1235
eV/atom
形成能
-0.2392
eV/atom
校正后总能量
-48.1369
eV
原始总能量
-48.1369
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0373
eV
费米能级态密度
6.0154
总磁矩
0.7151
μB

其他信息

原型 ID

ABC2D8_521_spg155

分解产物

CeH3 GaPd2 H2

计算时间

2025-05-28 04:05:16

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: agm007449138).

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 agm007449138
data_agm007449138
_cell_length_a     5.06484
_cell_length_b     5.10400
_cell_length_c     7.16877
_cell_angle_alpha  57.29269
_cell_angle_beta   61.32156
_cell_angle_gamma  49.43947
_cell_volume       116.04805
_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 0.54506 0.52447 0.53400 1.00000
  Ga1 Ga 0.99173 0.87862 0.95416 1.00000
  H1 H 0.09886 0.13732 0.36065 1.00000
  H2 H 0.13168 0.35236 0.84618 1.00000
  H3 H 0.04774 0.99895 0.65972 1.00000
  H4 H 0.42421 0.73227 0.16760 1.00000
  H5 H 0.56457 0.98534 0.56938 1.00000
  H6 H 0.57858 0.08371 0.43346 1.00000
  H7 H 0.03607 0.51902 0.54139 1.00000
  H8 H 0.09342 0.57247 0.40736 1.00000
  Pd1 Pd 0.66697 0.53895 0.94792 1.00000
  Pd2 Pd 0.32110 0.17653 0.07819 1.00000
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