导航

HEAS Data Platform · 材料科学计算数据库

ZrBeCu

Alexandria ALEX

Alex-ID: agm005674329 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式
ZrBeCu
Alex-ID
agm005674329
元素数
3
位点数
18
空间群
Pmma (#51)
晶系
orthorhombic
体积
258.69
ų
晶胞参数 a
3.7494
Å
晶胞参数 b
6.2091
Å
晶胞参数 c
11.1122
Å
α 角
90.00
°
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
ZrBeCu
Zr
6.00 · 33.3%
Be
6.00 · 33.3%
Cu
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0412
eV/atom
形成能
-0.1546
eV/atom
校正后总能量
-101.3883
eV
原始总能量
-101.3883
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
10.6860
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_337_spg51

分解产物

Zr7Cu10 Zr6Be15Cu8 Zr2Cu

计算时间

2023-06-16 22:35:44.233400

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: agm005674329).

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 agm005674329
data_agm005674329
_cell_length_a     3.74938
_cell_length_b     6.20906
_cell_length_c     11.11217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.69223
_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 0.00000 0.24475 0.96358 1.00000
  Zr2 Zr 0.00000 0.75525 0.03642 1.00000
  Zr3 Zr 0.00000 0.24475 0.53642 1.00000
  Zr4 Zr 0.00000 0.75525 0.46358 1.00000
  Zr5 Zr 0.00000 0.14019 0.25000 1.00000
  Zr6 Zr 0.00000 0.85981 0.75000 1.00000
  Be1 Be 0.50000 0.04794 0.09382 1.00000
  Be2 Be 0.50000 0.95206 0.90618 1.00000
  Be3 Be 0.50000 0.04794 0.40618 1.00000
  Be4 Be 0.50000 0.95206 0.59382 1.00000
  Be5 Be 0.00000 0.56943 0.25000 1.00000
  Be6 Be 0.00000 0.43057 0.75000 1.00000
  Cu1 Cu 0.50000 0.43082 0.13123 1.00000
  Cu2 Cu 0.50000 0.56918 0.86877 1.00000
  Cu3 Cu 0.50000 0.43082 0.36877 1.00000
  Cu4 Cu 0.50000 0.56918 0.63123 1.00000
  Cu5 Cu 0.50000 0.78761 0.25000 1.00000
  Cu6 Cu 0.50000 0.21239 0.75000 1.00000
获取直接链接