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CrP4RhO14

Alexandria ALEX

Alex-ID: agm021925992 · 空间群: P1 (#1)

基础信息

化学式
CrP4RhO14
Alex-ID
agm021925992
元素数
4
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
264.46
ų
晶胞参数 a
4.8666
Å
晶胞参数 b
7.0126
Å
晶胞参数 c
8.0718
Å
α 角
89.95
°
β 角
89.73
°
γ 角
73.75
°

组成

元素组成(原子分数)
组成信息
化学式
CrP4RhO14
Cr
1.00 · 5.0%
P
4.00 · 20.0%
Rh
1.00 · 5.0%
O
14.00 · 70.0%

能量与稳定性

凸包上方能量
0.0306
eV/atom
形成能
-2.2988
eV/atom
校正后总能量
-154.0044
eV
原始总能量
-142.1594
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0546
eV
费米能级态密度
5.9475
总磁矩
0.9325
μB

其他信息

原型 ID

ABC4D14_7_spg1

分解产物

P5(RhO8)2 Cr(PO3)3 RhO5 RhO2

计算时间

2025-03-05 09:45:14

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: agm021925992).

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 agm021925992
data_agm021925992
_cell_length_a     4.86657
_cell_length_b     7.01264
_cell_length_c     8.07185
_cell_angle_alpha  89.95495
_cell_angle_beta   89.73037
_cell_angle_gamma  73.74828
_cell_volume       264.46168
_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
  Cr1 Cr 0.78220 0.72832 0.50379 1.00000
  P1 P 0.60857 0.50791 0.18866 1.00000
  P2 P 0.77349 0.10514 0.77200 1.00000
  P3 P 0.23918 0.89259 0.26929 1.00000
  P4 P 0.38459 0.49498 0.68894 1.00000
  Rh1 Rh 0.21879 0.27236 0.00292 1.00000
  O1 O 0.98439 0.82323 0.32207 1.00000
  O2 O 0.85315 0.91667 0.67298 1.00000
  O3 O 0.83226 0.45567 0.04850 1.00000
  O4 O 0.72415 0.51028 0.36193 1.00000
  O5 O 0.56221 0.64026 0.68065 1.00000
  O6 O 0.42890 0.91390 0.41444 1.00000
  O7 O 0.42650 0.72929 0.13932 1.00000
  O8 O 0.58221 0.27275 0.65254 1.00000
  O9 O 0.60050 0.09564 0.93370 1.00000
  O10 O 0.40356 0.37266 0.18929 1.00000
  O11 O 0.27140 0.49460 0.87042 1.00000
  O12 O 0.14020 0.52803 0.56729 1.00000
  O13 O 0.13281 0.08318 0.16678 1.00000
  O14 O 0.05106 0.16218 0.81356 1.00000
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