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U2Mn6Cr6P7

Alexandria ALEX

Alex-ID: agm009733780 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
U2Mn6Cr6P7
Alex-ID
agm009733780
元素数
4
位点数
21
空间群
P-6 (#174)
晶系
hexagonal
体积
268.86
ų
晶胞参数 a
9.3951
Å
晶胞参数 b
9.3951
Å
晶胞参数 c
3.5172
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
U2Mn6Cr6P7
U
2.00 · 9.5%
Mn
6.00 · 28.6%
Cr
6.00 · 28.6%
P
7.00 · 33.3%

能量与稳定性

凸包上方能量
0.0005
eV/atom
形成能
-0.5923
eV/atom
校正后总能量
-185.6413
eV
原始总能量
-185.6413
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
22.1403
总磁矩
14.0465
μB

其他信息

原型 ID

A2B6C6D7_0_spg174

分解产物

Cr5P4 U(Cr3P2)2 Cr3P U5Mn19P12

计算时间

2024-09-25 02:36:26.811160

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: agm009733780).

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 agm009733780
data_agm009733780
_cell_length_a     9.39514
_cell_length_b     9.39514
_cell_length_c     3.51717
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       268.86299
_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
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.33333 0.66667 0.00000 1.00000
  Mn1 Mn 0.04161 0.77128 0.00000 1.00000
  Mn2 Mn 0.72966 0.95839 0.00000 1.00000
  Mn3 Mn 0.22872 0.27034 0.00000 1.00000
  Mn4 Mn 0.54416 0.48636 0.00000 1.00000
  Mn5 Mn 0.94220 0.45584 0.00000 1.00000
  Mn6 Mn 0.51364 0.05780 0.00000 1.00000
  Cr1 Cr 0.78700 0.55035 0.50000 1.00000
  Cr2 Cr 0.76335 0.21300 0.50000 1.00000
  Cr3 Cr 0.44965 0.23665 0.50000 1.00000
  Cr4 Cr 0.61047 0.71335 0.50000 1.00000
  Cr5 Cr 0.10289 0.38953 0.50000 1.00000
  Cr6 Cr 0.28665 0.89711 0.50000 1.00000
  P1 P 0.66667 0.33333 0.00000 1.00000
  P2 P 0.37304 0.44866 0.50000 1.00000
  P3 P 0.07562 0.62696 0.50000 1.00000
  P4 P 0.55134 0.92438 0.50000 1.00000
  P5 P 0.78335 0.73816 0.00000 1.00000
  P6 P 0.95482 0.21665 0.00000 1.00000
  P7 P 0.26184 0.04518 0.00000 1.00000
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