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Nd7InBr12

Alexandria ALEX

Alex-ID: agm005804331 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Nd7InBr12
Alex-ID
agm005804331
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
692.99
ų
晶胞参数 a
9.6763
Å
晶胞参数 b
9.6763
Å
晶胞参数 c
9.6763
Å
α 角
109.64
°
β 角
109.64
°
γ 角
109.64
°

组成

元素组成（原子分数）
组成信息
化学式
Nd7InBr12
Nd
7.00 · 35.0%
In
1.00 · 5.0%
Br
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0337
eV/atom
形成能
-1.5445
eV/atom
校正后总能量
-87.1409
eV
原始总能量
-87.1409
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
6.1012
总磁矩
1.8398
μB

其他信息

原型 ID

AB7C12_6_spg148

分解产物

Nd5In3Br Nd2Br5 NdBr2

计算时间

2023-07-15 12:36:13.186315

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: agm005804331).

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 agm005804331
data_agm005804331
_cell_length_a     9.67625
_cell_length_b     9.67626
_cell_length_c     9.67626
_cell_angle_alpha  109.64184
_cell_angle_beta   109.64184
_cell_angle_gamma  109.64184
_cell_volume       692.98841
_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 0.93621 0.64041 0.85773 1.00000
  Nd2 Nd 0.35959 0.14227 0.06379 1.00000
  Nd3 Nd 0.14227 0.06379 0.35959 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.85773 0.93621 0.64041 1.00000
  Nd6 Nd 0.64041 0.85773 0.93621 1.00000
  Nd7 Nd 0.06379 0.35959 0.14227 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.92384 0.29967 0.78314 1.00000
  Br2 Br 0.70033 0.21686 0.07616 1.00000
  Br3 Br 0.48661 0.15950 0.39946 1.00000
  Br4 Br 0.84050 0.60054 0.51339 1.00000
  Br5 Br 0.21686 0.07616 0.70033 1.00000
  Br6 Br 0.60054 0.51339 0.84050 1.00000
  Br7 Br 0.39946 0.48661 0.15950 1.00000
  Br8 Br 0.78314 0.92384 0.29967 1.00000
  Br9 Br 0.15950 0.39946 0.48661 1.00000
  Br10 Br 0.51339 0.84050 0.60054 1.00000
  Br11 Br 0.29967 0.78314 0.92384 1.00000
  Br12 Br 0.07616 0.70033 0.21686 1.00000
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