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MnCoP

Alexandria ALEX

Alex-ID: agm014905282 · 空间群: P2_1/m (#11)

基础信息

化学式
MnCoP
Alex-ID
agm014905282
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
203.64
ų
晶胞参数 a
3.4484
Å
晶胞参数 b
5.8572
Å
晶胞参数 c
10.0828
Å
α 角
89.30
°
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
MnCoP
Mn
6.00 · 33.3%
Co
6.00 · 33.3%
P
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0168
eV/atom
形成能
-0.6155
eV/atom
校正后总能量
-141.2981
eV
原始总能量
-141.2981
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
7.4917
总磁矩
17.7472
μB

其他信息

原型 ID

ABC_348_spg31

分解产物

MnCoP

计算时间

2024-09-25 02:19:04.888675

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: agm014905282).

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 agm014905282
data_agm014905282
_cell_length_a     3.44843
_cell_length_b     5.85719
_cell_length_c     10.08280
_cell_angle_alpha  89.30282
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.63873
_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 0.25000 0.46582 0.11307 1.00000
  Mn2 Mn 0.75000 0.02557 0.78763 1.00000
  Mn3 Mn 0.25000 0.97443 0.21237 1.00000
  Mn4 Mn 0.25000 0.35862 0.42280 1.00000
  Mn5 Mn 0.75000 0.53418 0.88693 1.00000
  Mn6 Mn 0.75000 0.64138 0.57720 1.00000
  Co1 Co 0.75000 0.01386 0.40841 1.00000
  Co2 Co 0.75000 0.14501 0.04195 1.00000
  Co3 Co 0.25000 0.36696 0.70890 1.00000
  Co4 Co 0.25000 0.85499 0.95805 1.00000
  Co5 Co 0.75000 0.63304 0.29110 1.00000
  Co6 Co 0.25000 0.98614 0.59159 1.00000
  P1 P 0.75000 0.23671 0.58464 1.00000
  P2 P 0.25000 0.73202 0.75127 1.00000
  P3 P 0.25000 0.23747 0.91512 1.00000
  P4 P 0.25000 0.76329 0.41536 1.00000
  P5 P 0.75000 0.76253 0.08488 1.00000
  P6 P 0.75000 0.26798 0.24873 1.00000
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