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PrLu3H2

Alexandria ALEX

Alex-ID: agm073029652 · 空间群: P6_3/mmc (#194)

基础信息

化学式
PrLu3H2
Alex-ID
agm073029652
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
268.26
ų
晶胞参数 a
7.0681
Å
晶胞参数 b
7.0681
Å
晶胞参数 c
6.2004
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrLu3H2
Pr
2.00 · 16.7%
Lu
6.00 · 50.0%
H
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1342
eV/atom
形成能
-0.2549
eV/atom
校正后总能量
-52.7122
eV
原始总能量
-52.7122
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
11.5699
总磁矩
0.0620
μB

其他信息

原型 ID

AB2C3_1023_spg15

分解产物

LuH2 Pr Lu

计算时间

2024-10-29 12:28:55

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: agm073029652).

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 agm073029652
data_agm073029652
_cell_length_a     7.06812
_cell_length_b     7.06812
_cell_length_c     6.20036
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       268.25965
_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
  Pr1 Pr 0.33333 0.66667 0.25000 1.00000
  Pr2 Pr 0.66667 0.33333 0.75000 1.00000
  Lu1 Lu 0.17282 0.34564 0.75000 1.00000
  Lu2 Lu 0.82718 0.65436 0.25000 1.00000
  Lu3 Lu 0.82718 0.17282 0.25000 1.00000
  Lu4 Lu 0.17282 0.82718 0.75000 1.00000
  Lu5 Lu 0.65436 0.82718 0.75000 1.00000
  Lu6 Lu 0.34564 0.17282 0.25000 1.00000
  H1 H 0.33333 0.66667 0.60534 1.00000
  H2 H 0.66667 0.33333 0.39466 1.00000
  H3 H 0.66667 0.33333 0.10534 1.00000
  H4 H 0.33333 0.66667 0.89466 1.00000
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