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Nd7CoI12

Alexandria ALEX

Alex-ID: agm005779596 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Nd7CoI12
Alex-ID
agm005779596
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
835.50
ų
晶胞参数 a
9.9969
Å
晶胞参数 b
9.9969
Å
晶胞参数 c
9.9969
Å
α 角
106.85
°
β 角
106.85
°
γ 角
106.85
°

组成

元素组成（原子分数）
组成信息
化学式
Nd7CoI12
Nd
7.00 · 35.0%
Co
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
-1.2239
eV/atom
校正后总能量
-83.6103
eV
原始总能量
-83.6103
eV

电子结构

间接带隙
0.1159
eV
直接带隙
0.1406
eV
费米能级态密度
12.1113
总磁矩
0.0001
μB

其他信息

原型 ID

AB7C12_6_spg148

分解产物

Nd7CoI12

计算时间

2023-07-15 17:35:34.310798

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: agm005779596).

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 agm005779596
data_agm005779596
_cell_length_a     9.99695
_cell_length_b     9.99695
_cell_length_c     9.99695
_cell_angle_alpha  106.84676
_cell_angle_beta   106.84677
_cell_angle_gamma  106.84676
_cell_volume       835.50118
_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
  Nd1 Nd 0.97717 0.70485 0.90380 1.00000
  Nd2 Nd 0.29515 0.09620 0.02283 1.00000
  Nd3 Nd 0.09620 0.02283 0.29515 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.90380 0.97717 0.70485 1.00000
  Nd6 Nd 0.70485 0.90380 0.97717 1.00000
  Nd7 Nd 0.02283 0.29515 0.09620 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92771 0.32154 0.77443 1.00000
  I2 I 0.67846 0.22557 0.07229 1.00000
  I3 I 0.46521 0.15869 0.38494 1.00000
  I4 I 0.84131 0.61506 0.53479 1.00000
  I5 I 0.22557 0.07229 0.67846 1.00000
  I6 I 0.61506 0.53479 0.84131 1.00000
  I7 I 0.38494 0.46521 0.15869 1.00000
  I8 I 0.77443 0.92771 0.32154 1.00000
  I9 I 0.15869 0.38494 0.46521 1.00000
  I10 I 0.53479 0.84131 0.61506 1.00000
  I11 I 0.32154 0.77443 0.92771 1.00000
  I12 I 0.07229 0.67846 0.22557 1.00000
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