导航

HEAS Data Platform · 材料科学计算数据库

PmHo(CrH4)2

Alexandria ALEX

Alex-ID: agm007492690 · 空间群: R-3 (#148)

基础信息

化学式
PmHo(CrH4)2
Alex-ID
agm007492690
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
116.05
ų
晶胞参数 a
5.9053
Å
晶胞参数 b
5.9053
Å
晶胞参数 c
5.9053
Å
α 角
51.38
°
β 角
51.38
°
γ 角
51.38
°

组成

元素组成(原子分数)
组成信息
化学式
PmHo(CrH4)2
Pm
1.00 · 8.3%
Ho
1.00 · 8.3%
Cr
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2485
eV/atom
形成能
-0.2477
eV/atom
校正后总能量
-57.4660
eV
原始总能量
-57.4660
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
3.0139
总磁矩
4.0358
μB

其他信息

原型 ID

ABC2D8_757_spg148

分解产物

PmH3 HoH3 CrH

计算时间

2024-02-09 06:11:47

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: agm007492690).

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 agm007492690
data_agm007492690
_cell_length_a     5.90533
_cell_length_b     5.90533
_cell_length_c     5.90533
_cell_angle_alpha  51.37715
_cell_angle_beta   51.37715
_cell_angle_gamma  51.37715
_cell_volume       116.04743
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.30506 0.30506 0.30506 1.00000
  Cr2 Cr 0.69494 0.69494 0.69494 1.00000
  H1 H 0.18757 0.18757 0.18757 1.00000
  H2 H 0.36363 0.90543 0.58464 1.00000
  H3 H 0.81243 0.81243 0.81243 1.00000
  H4 H 0.58464 0.36363 0.90543 1.00000
  H5 H 0.41536 0.63637 0.09457 1.00000
  H6 H 0.90543 0.58464 0.36363 1.00000
  H7 H 0.09457 0.41536 0.63637 1.00000
  H8 H 0.63637 0.09457 0.41536 1.00000
获取直接链接