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ZrBe3

Alexandria ALEX

Alex-ID: agm005494423 · 空间群: I4/mmm (#139)

基础信息

化学式
ZrBe3
Alex-ID
agm005494423
元素数
2
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
99.64
ų
晶胞参数 a
7.2060
Å
晶胞参数 b
7.2060
Å
晶胞参数 c
7.2060
Å
α 角
148.88
°
β 角
148.88
°
γ 角
44.58
°

组成

元素组成(原子分数)
组成信息
化学式
ZrBe3
Zr
2.00 · 25.0%
Be
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.2721
eV/atom
形成能
0.0441
eV/atom
校正后总能量
-39.1007
eV
原始总能量
-39.1007
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
2.4482
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_6_spg139

分解产物

ZrBe5 Zr

计算时间

2023-03-18 08:52:59.686448

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: agm005494423).

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 agm005494423
data_agm005494423
_cell_length_a     7.20602
_cell_length_b     7.20602
_cell_length_c     7.20602
_cell_angle_alpha  148.88253
_cell_angle_beta   148.88253
_cell_angle_gamma  44.58425
_cell_volume       99.63524
_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
  Zr1 Zr 0.63190 0.63190 0.00000 1.00000
  Zr2 Zr 0.36810 0.36810 0.00000 1.00000
  Be1 Be 0.00000 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.50000 1.00000
  Be3 Be 0.75000 0.25000 0.50000 1.00000
  Be4 Be 0.25000 0.75000 0.50000 1.00000
  Be5 Be 0.85562 0.85562 0.00000 1.00000
  Be6 Be 0.14438 0.14438 0.00000 1.00000
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