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MgZr2Zn3

Alexandria ALEX

Alex-ID: agm033404991 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
MgZr2Zn3
Alex-ID
agm033404991
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
218.83
ų
晶胞参数 a
7.3562
Å
晶胞参数 b
7.3562
Å
晶胞参数 c
6.8204
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.63
°

组成

元素组成（原子分数）
组成信息
化学式
MgZr2Zn3
Mg
2.00 · 16.7%
Zr
4.00 · 33.3%
Zn
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0290
eV/atom
形成能
-0.2116
eV/atom
校正后总能量
-47.5898
eV
原始总能量
-47.5898
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
9.0114
总磁矩
0.0053
μB

其他信息

原型 ID

AB2C3_5139_spg12

分解产物

MgZr3Zn4 MgZrZn4 Mg

计算时间

2025-04-14 03:32:35

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: agm033404991).

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 agm033404991
data_agm033404991
_cell_length_a     7.35615
_cell_length_b     7.35615
_cell_length_c     6.82041
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.63488
_cell_volume       218.83356
_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
  Mg1 Mg 0.83577 0.16423 0.50000 1.00000
  Mg2 Mg 0.16423 0.83577 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.83663 0.16337 0.00000 1.00000
  Zr4 Zr 0.16337 0.83663 0.00000 1.00000
  Zn1 Zn 0.32924 0.67076 0.26109 1.00000
  Zn2 Zn 0.00000 0.00000 0.73916 1.00000
  Zn3 Zn 0.67076 0.32924 0.73891 1.00000
  Zn4 Zn 0.32924 0.67076 0.73891 1.00000
  Zn5 Zn 0.67076 0.32924 0.26109 1.00000
  Zn6 Zn 0.00000 0.00000 0.26084 1.00000
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