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Ba3(Ho4U)2

Alexandria ALEX

Alex-ID: agm010222872 · 空间群: P-1 (#2)

基础信息

化学式
Ba3(Ho4U)2
Alex-ID
agm010222872
元素数
3
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
446.55
ų
晶胞参数 a
6.0801
Å
晶胞参数 b
8.5600
Å
晶胞参数 c
9.4934
Å
α 角
113.32
°
β 角
89.25
°
γ 角
99.63
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3(Ho4U)2
Ba
3.00 · 23.1%
Ho
8.00 · 61.5%
U
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.3649
eV/atom
形成能
0.3649
eV/atom
校正后总能量
-60.2288
eV
原始总能量
-60.2288
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0084
eV
费米能级态密度
21.1897
总磁矩
3.7128
μB

其他信息

原型 ID

A2B3C8_174_spg12

分解产物

Ba Ho U

计算时间

2024-06-24 11:48:57.976964

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: agm010222872).

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 agm010222872
data_agm010222872
_cell_length_a     6.08011
_cell_length_b     8.56001
_cell_length_c     9.49340
_cell_angle_alpha  113.32336
_cell_angle_beta   89.25018
_cell_angle_gamma  99.62895
_cell_volume       446.55397
_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
  Ba1 Ba 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.17571 0.16173 0.77117 1.00000
  Ba3 Ba 0.82429 0.83827 0.22883 1.00000
  Ho1 Ho 0.88855 0.32454 0.54291 1.00000
  Ho2 Ho 0.11145 0.67546 0.45709 1.00000
  Ho3 Ho 0.05032 0.27478 0.18718 1.00000
  Ho4 Ho 0.94968 0.72522 0.81282 1.00000
  Ho5 Ho 0.27437 0.59863 0.07320 1.00000
  Ho6 Ho 0.63580 0.89515 0.60095 1.00000
  Ho7 Ho 0.36420 0.10485 0.39905 1.00000
  Ho8 Ho 0.72563 0.40137 0.92680 1.00000
  U1 U 0.55517 0.47680 0.36898 1.00000
  U2 U 0.44483 0.52320 0.63102 1.00000
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