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Y7RhI12

Alexandria ALEX

Alex-ID: agm005775031 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Y7RhI12
Alex-ID
agm005775031
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
784.89
ų
晶胞参数 a
9.7920
Å
晶胞参数 b
9.7920
Å
晶胞参数 c
9.7920
Å
α 角
106.86
°
β 角
106.86
°
γ 角
106.86
°

组成

元素组成（原子分数）
组成信息
化学式
Y7RhI12
Y
7.00 · 35.0%
Rh
1.00 · 5.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.2476
eV/atom
校正后总能量
-96.1469
eV
原始总能量
-96.1469
eV

电子结构

间接带隙
0.1929
eV
直接带隙
0.2434
eV
费米能级态密度
7.5114
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_48_spg148

分解产物

Y7RhI12

计算时间

2023-07-16 13:11:41.271711

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: agm005775031).

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 agm005775031
data_agm005775031
_cell_length_a     9.79200
_cell_length_b     9.79201
_cell_length_c     9.79200
_cell_angle_alpha  106.85989
_cell_angle_beta   106.85990
_cell_angle_gamma  106.85991
_cell_volume       784.88597
_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
  Y1 Y 0.97840 0.70402 0.90549 1.00000
  Y2 Y 0.29598 0.09451 0.02160 1.00000
  Y3 Y 0.09451 0.02160 0.29598 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Y5 Y 0.90549 0.97840 0.70402 1.00000
  Y6 Y 0.70402 0.90549 0.97840 1.00000
  Y7 Y 0.02160 0.29598 0.09451 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  I1 I 0.93044 0.32676 0.77593 1.00000
  I2 I 0.67324 0.22407 0.06956 1.00000
  I3 I 0.46320 0.16164 0.38566 1.00000
  I4 I 0.83836 0.61434 0.53680 1.00000
  I5 I 0.22407 0.06956 0.67324 1.00000
  I6 I 0.61434 0.53680 0.83836 1.00000
  I7 I 0.38566 0.46320 0.16164 1.00000
  I8 I 0.77593 0.93044 0.32676 1.00000
  I9 I 0.16164 0.38566 0.46320 1.00000
  I10 I 0.53680 0.83836 0.61434 1.00000
  I11 I 0.32676 0.77593 0.93044 1.00000
  I12 I 0.06956 0.67324 0.22407 1.00000
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