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Ce2Zr5Bi3H2

Alexandria ALEX

Alex-ID: agm006391981 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ce2Zr5Bi3H2
Alex-ID
agm006391981
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
263.31
ų
晶胞参数 a
13.4444
Å
晶胞参数 b
13.4444
Å
晶胞参数 c
13.4444
Å
α 角
160.78
°
β 角
160.78
°
γ 角
27.32
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2Zr5Bi3H2
Ce
2.00 · 16.7%
Zr
5.00 · 41.7%
Bi
3.00 · 25.0%
H
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0279
eV/atom
形成能
-0.4809
eV/atom
校正后总能量
-78.5012
eV
原始总能量
-78.5012
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
21.3279
总磁矩
2.3367
μB

其他信息

原型 ID

A2B2C3D5_12_spg139

分解产物

Zr3Bi CeBi ZrH2 Zr

计算时间

2024-03-03 22:33:29.141863

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: agm006391981).

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 agm006391981
data_agm006391981
_cell_length_a     13.44441
_cell_length_b     13.44441
_cell_length_c     13.44441
_cell_angle_alpha  160.77752
_cell_angle_beta   160.77752
_cell_angle_gamma  27.31532
_cell_volume       263.30823
_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 0.70085 0.70085 0.00000 1.00000
  Ce2 Ce 0.29915 0.29915 0.00000 1.00000
  Zr1 Zr 0.58651 0.08651 0.50000 1.00000
  Zr2 Zr 0.41349 0.91349 0.50000 1.00000
  Zr3 Zr 0.08651 0.58651 0.50000 1.00000
  Zr4 Zr 0.91349 0.41349 0.50000 1.00000
  Zr5 Zr 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.17164 0.17164 0.00000 1.00000
  Bi2 Bi 0.82836 0.82836 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41529 0.41529 0.00000 1.00000
  H2 H 0.58471 0.58471 0.00000 1.00000
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