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Ce2Mn6As7Rh6

Alexandria ALEX

Alex-ID: agm009702199 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Ce2Mn6As7Rh6
Alex-ID
agm009702199
元素数
4
位点数
21
空间群
P-6 (#174)
晶系
hexagonal
体积
337.75
ų
晶胞参数 a
10.0106
Å
晶胞参数 b
10.0106
Å
晶胞参数 c
3.8917
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
Ce2Mn6As7Rh6
Ce
2.00 · 9.5%
Mn
6.00 · 28.6%
As
7.00 · 33.3%
Rh
6.00 · 28.6%

能量与稳定性

凸包上方能量
0.0149
eV/atom
形成能
-0.5647
eV/atom
校正后总能量
-155.3987
eV
原始总能量
-155.3987
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
18.3776
总磁矩
17.9860
μB

其他信息

原型 ID

A2B6C6D7_0_spg174

分解产物

Mn4As3Rh2 Ce7As12Rh17 MnAs Mn

计算时间

2024-09-30 14:15:50.903152

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: agm009702199).

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 agm009702199
data_agm009702199
_cell_length_a     10.01056
_cell_length_b     10.01056
_cell_length_c     3.89173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       337.74613
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.33333 0.66667 0.00000 1.00000
  Mn1 Mn 0.76258 0.55554 0.50000 1.00000
  Mn2 Mn 0.44446 0.20704 0.50000 1.00000
  Mn3 Mn 0.79296 0.23742 0.50000 1.00000
  Mn4 Mn 0.09389 0.71644 0.50000 1.00000
  Mn5 Mn 0.28356 0.37744 0.50000 1.00000
  Mn6 Mn 0.62256 0.90611 0.50000 1.00000
  As1 As 0.66667 0.33333 0.00000 1.00000
  As2 As 0.08339 0.45664 0.50000 1.00000
  As3 As 0.54336 0.62675 0.50000 1.00000
  As4 As 0.37325 0.91661 0.50000 1.00000
  As5 As 0.94989 0.74223 0.00000 1.00000
  As6 As 0.25777 0.20766 0.00000 1.00000
  As7 As 0.79234 0.05011 0.00000 1.00000
  Rh1 Rh 0.72335 0.77628 0.00000 1.00000
  Rh2 Rh 0.22372 0.94707 0.00000 1.00000
  Rh3 Rh 0.05293 0.27665 0.00000 1.00000
  Rh4 Rh 0.94381 0.49432 0.00000 1.00000
  Rh5 Rh 0.50568 0.44949 0.00000 1.00000
  Rh6 Rh 0.55051 0.05619 0.00000 1.00000
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