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Zr3Be2Co3

Alexandria ALEX

Alex-ID: agm005579110 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Zr3Be2Co3
Alex-ID
agm005579110
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
229.35
ų
晶胞参数 a
3.2647
Å
晶胞参数 b
5.2028
Å
晶胞参数 c
14.2203
Å
α 角
90.00
°
β 角
90.00
°
γ 角
108.29
°

组成

元素组成（原子分数）
组成信息
化学式
Zr3Be2Co3
Zr
6.00 · 37.5%
Be
4.00 · 25.0%
Co
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.1556
eV/atom
形成能
-0.1753
eV/atom
校正后总能量
-111.7419
eV
原始总能量
-111.7419
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.4113
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_190_spg63

分解产物

ZrBeCo Zr3Be2Co5 Zr7Co3

计算时间

2023-06-05 13:38:37.808669

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: agm005579110).

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 agm005579110
data_agm005579110
_cell_length_a     3.26475
_cell_length_b     5.20280
_cell_length_c     14.22026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.28529
_cell_volume       229.34656
_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 0.64402 0.28804 0.05039 1.00000
  Zr2 Zr 0.35598 0.71196 0.55039 1.00000
  Zr3 Zr 0.64402 0.28804 0.44961 1.00000
  Zr4 Zr 0.35598 0.71196 0.94961 1.00000
  Zr5 Zr 0.53925 0.07850 0.25000 1.00000
  Zr6 Zr 0.46075 0.92150 0.75000 1.00000
  Be1 Be 0.69102 0.38204 0.64787 1.00000
  Be2 Be 0.30898 0.61796 0.14787 1.00000
  Be3 Be 0.69102 0.38204 0.85213 1.00000
  Be4 Be 0.30898 0.61796 0.35213 1.00000
  Co1 Co 0.94676 0.89353 0.09482 1.00000
  Co2 Co 0.05324 0.10647 0.59482 1.00000
  Co3 Co 0.94676 0.89353 0.40518 1.00000
  Co4 Co 0.05324 0.10647 0.90518 1.00000
  Co5 Co 0.81284 0.62567 0.25000 1.00000
  Co6 Co 0.18716 0.37433 0.75000 1.00000
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