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Y3BiHRu

Alexandria ALEX

Alex-ID: agm007651499 · 空间群: P2_1/m (#11)

基础信息

化学式
Y3BiHRu
Alex-ID
agm007651499
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
280.50
ų
晶胞参数 a
4.1755
Å
晶胞参数 b
8.4490
Å
晶胞参数 c
8.5051
Å
α 角
69.20
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y3BiHRu
Y
6.00 · 50.0%
Bi
2.00 · 16.7%
H
2.00 · 16.7%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0561
eV/atom
形成能
-0.5940
eV/atom
校正后总能量
-78.6989
eV
原始总能量
-78.6989
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
4.9183
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_1_spg11

分解产物

Y5Bi2Ru YBi YH2 YRu2

计算时间

2024-03-06 05:25:00.626527

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: agm007651499).

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 agm007651499
data_agm007651499
_cell_length_a     4.17548
_cell_length_b     8.44905
_cell_length_c     8.50510
_cell_angle_alpha  69.20364
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.50114
_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
  Y1 Y 0.75000 0.32620 0.07040 1.00000
  Y2 Y 0.25000 0.31889 0.39763 1.00000
  Y3 Y 0.25000 0.94873 0.24007 1.00000
  Y4 Y 0.25000 0.67380 0.92960 1.00000
  Y5 Y 0.75000 0.05127 0.75993 1.00000
  Y6 Y 0.75000 0.68111 0.60237 1.00000
  Bi1 Bi 0.25000 0.34826 0.76953 1.00000
  Bi2 Bi 0.75000 0.65174 0.23047 1.00000
  H1 H 0.75000 0.59699 0.88595 1.00000
  H2 H 0.25000 0.40301 0.11405 1.00000
  Ru1 Ru 0.75000 0.06990 0.40047 1.00000
  Ru2 Ru 0.25000 0.93010 0.59953 1.00000
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