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ZrMn8W3

Alexandria ALEX

Alex-ID: agm052485331 · 空间群: P3m1 (#156)

基础信息

化学式
ZrMn8W3
Alex-ID
agm052485331
元素数
3
位点数
12
空间群
P3m1 (#156)
晶系
trigonal
体积
154.69
ų
晶胞参数 a
4.7680
Å
晶胞参数 b
4.7680
Å
晶胞参数 c
7.8568
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrMn8W3
Zr
1.00 · 8.3%
Mn
8.00 · 66.7%
W
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0425
eV/atom
形成能
-0.0641
eV/atom
校正后总能量
-121.5330
eV
原始总能量
-121.5330
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
19.9534
总磁矩
0.5436
μB

其他信息

原型 ID

AB3C8_30_spg156

分解产物

ZrMn2 Mn2W

计算时间

2024-10-15 11:20:07.364055

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: agm052485331).

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 agm052485331
data_agm052485331
_cell_length_a     4.76801
_cell_length_b     4.76801
_cell_length_c     7.85679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       154.68605
_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 0.33333 0.66667 0.56316 1.00000
  Mn1 Mn 0.66667 0.33333 0.50327 1.00000
  Mn2 Mn 0.66667 0.33333 0.00235 1.00000
  Mn3 Mn 0.83927 0.67854 0.75469 1.00000
  Mn4 Mn 0.83927 0.16073 0.75469 1.00000
  Mn5 Mn 0.32146 0.16073 0.75469 1.00000
  Mn6 Mn 0.49567 0.99134 0.24648 1.00000
  Mn7 Mn 0.49567 0.50433 0.24648 1.00000
  Mn8 Mn 0.00866 0.50433 0.24648 1.00000
  W1 W 0.00000 0.00000 0.42348 1.00000
  W2 W 0.00000 0.00000 0.06125 1.00000
  W3 W 0.33333 0.66667 0.94303 1.00000
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