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MnAg3(RhO3)2

Alexandria ALEX

Alex-ID: agm017221480 · 空间群: C2/m (#12)

基础信息

化学式
MnAg3(RhO3)2
Alex-ID
agm017221480
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
159.03
ų
晶胞参数 a
5.3616
Å
晶胞参数 b
5.3616
Å
晶胞参数 c
6.5678
Å
α 角
82.31
°
β 角
97.69
°
γ 角
60.85
°

组成

元素组成(原子分数)
组成信息
化学式
MnAg3(RhO3)2
Mn
1.00 · 8.3%
Ag
3.00 · 25.0%
Rh
2.00 · 16.7%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0203
eV/atom
形成能
-1.0539
eV/atom
校正后总能量
-74.8219
eV
原始总能量
-68.9273
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1086
eV
费米能级态密度
4.1315
总磁矩
3.9574
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Mn4Ag3O8 Ag RhO2

计算时间

2025-01-29 00:52:03

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: agm017221480).

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 agm017221480
data_agm017221480
_cell_length_a     5.36162
_cell_length_b     5.36162
_cell_length_c     6.56779
_cell_angle_alpha  82.30972
_cell_angle_beta   97.69028
_cell_angle_gamma  60.84824
_cell_volume       159.02725
_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 0.00000 1.00000
  Ag1 Ag 0.83334 0.83334 0.50000 1.00000
  Ag2 Ag 0.16666 0.16666 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.66652 0.66652 0.00000 1.00000
  Rh2 Rh 0.33348 0.33348 0.00000 1.00000
  O1 O 0.95285 0.71809 0.83877 1.00000
  O2 O 0.39817 0.60183 0.16704 1.00000
  O3 O 0.04715 0.28191 0.16123 1.00000
  O4 O 0.28191 0.04715 0.83877 1.00000
  O5 O 0.60183 0.39817 0.83296 1.00000
  O6 O 0.71809 0.95285 0.16123 1.00000
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