导航

HEAS Data Platform · 材料科学计算数据库

MnCrPAu

Alexandria ALEX

Alex-ID: agm002121925 · 空间群: R3m (#160)

基础信息

化学式
MnCrPAu
Alex-ID
agm002121925
元素数
4
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
170.87
ų
晶胞参数 a
3.0063
Å
晶胞参数 b
3.0063
Å
晶胞参数 c
21.8308
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
MnCrPAu
Mn
3.00 · 25.0%
Cr
3.00 · 25.0%
P
3.00 · 25.0%
Au
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.2982
eV/atom
形成能
-0.0703
eV/atom
校正后总能量
-83.2837
eV
原始总能量
-83.2837
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
6.3839
总磁矩
8.2677
μB

其他信息

原型 ID

ABCD_238_spg160

分解产物

Cr5P4 Cr3P MnAu4 Mn5Cr3P4

计算时间

2021-11-12 21:24:58.835474

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: agm002121925).

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 agm002121925
data_agm002121925
_cell_length_a     3.00632
_cell_length_b     3.00632
_cell_length_c     21.83082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       170.87246
_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
  Mn1 Mn 0.00000 0.00000 0.76791 1.00000
  Mn2 Mn 0.33333 0.66667 0.43458 1.00000
  Mn3 Mn 0.66667 0.33333 0.10124 1.00000
  Cr1 Cr 0.00000 0.00000 0.63252 1.00000
  Cr2 Cr 0.33333 0.66667 0.29919 1.00000
  Cr3 Cr 0.66667 0.33333 0.96586 1.00000
  P1 P 0.00000 0.00000 0.36457 1.00000
  P2 P 0.33333 0.66667 0.03124 1.00000
  P3 P 0.66667 0.33333 0.69790 1.00000
  Au1 Au 0.00000 0.00000 0.20099 1.00000
  Au2 Au 0.33333 0.66667 0.86766 1.00000
  Au3 Au 0.66667 0.33333 0.53433 1.00000
获取直接链接