导航

HEAS Data Platform · 材料科学计算数据库

Na5Zn2Cr2RhO10

Alexandria ALEX

Alex-ID: agm010773147 · 空间群: P1 (#1)

基础信息

化学式
Na5Zn2Cr2RhO10
Alex-ID
agm010773147
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
219.87
ų
晶胞参数 a
5.3470
Å
晶胞参数 b
6.4267
Å
晶胞参数 c
7.1172
Å
α 角
106.27
°
β 角
97.09
°
γ 角
106.29
°

组成

元素组成(原子分数)
组成信息
化学式
Na5Zn2Cr2RhO10
Na
5.00 · 25.0%
Zn
2.00 · 10.0%
Cr
2.00 · 10.0%
Rh
1.00 · 5.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0500
eV/atom
形成能
-1.8459
eV/atom
校正后总能量
-122.2496
eV
原始总能量
-111.2007
eV

电子结构

间接带隙
0.0643
eV
直接带隙
0.1014
eV
费米能级态密度
7.1056
总磁矩
3.9219
μB

其他信息

原型 ID

AB2C2D5E10_2_spg1

分解产物

Na3CrO4 Na5Rh3O8 ZnO NaCrO2

计算时间

2024-05-14 20:48:30.857561

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: agm010773147).

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 agm010773147
data_agm010773147
_cell_length_a     5.34703
_cell_length_b     6.42673
_cell_length_c     7.11721
_cell_angle_alpha  106.26645
_cell_angle_beta   97.09104
_cell_angle_gamma  106.29243
_cell_volume       219.87281
_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
  Na1 Na 0.20062 0.90032 0.39868 1.00000
  Na2 Na 0.99437 0.49828 0.99293 1.00000
  Na3 Na 0.79864 0.09864 0.59578 1.00000
  Na4 Na 0.60365 0.70158 0.20605 1.00000
  Na5 Na 0.40402 0.29945 0.80605 1.00000
  Zn1 Zn 0.60383 0.20344 0.20480 1.00000
  Zn2 Zn 0.79347 0.59981 0.59625 1.00000
  Cr1 Cr 0.20036 0.40375 0.40417 1.00000
  Cr2 Cr 0.39993 0.79635 0.79583 1.00000
  Rh1 Rh 0.99960 0.00136 0.00247 1.00000
  O1 O 0.48199 0.28365 0.48099 1.00000
  O2 O 0.29768 0.87597 0.07167 1.00000
  O3 O 0.12663 0.47094 0.67200 1.00000
  O4 O 0.92257 0.07970 0.28577 1.00000
  O5 O 0.70181 0.68505 0.89046 1.00000
  O6 O 0.92037 0.51584 0.31616 1.00000
  O7 O 0.69679 0.11097 0.91068 1.00000
  O8 O 0.47478 0.72197 0.51517 1.00000
  O9 O 0.27842 0.32913 0.12752 1.00000
  O10 O 0.10048 0.92378 0.72656 1.00000
获取直接链接