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Nd8CoCu3Br4

Alexandria ALEX

Alex-ID: agm004714871 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Nd8CoCu3Br4
Alex-ID
agm004714871
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
450.17
ų
晶胞参数 a
8.2527
Å
晶胞参数 b
8.9999
Å
晶胞参数 c
8.2519
Å
α 角
117.31
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd8CoCu3Br4
Nd
8.00 · 50.0%
Co
1.00 · 6.3%
Cu
3.00 · 18.8%
Br
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0912
eV/atom
形成能
-0.6448
eV/atom
校正后总能量
-74.7915
eV
原始总能量
-74.7915
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0113
eV
费米能级态密度
17.9778
总磁矩
0.0006
μB

其他信息

原型 ID

AB3C4D8_65_spg12

分解产物

Nd10Co2Br15 Nd3CoBr3 Nd NdCu

计算时间

2023-02-03 12:43:13.237441

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: agm004714871).

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 agm004714871
data_agm004714871
_cell_length_a     8.25268
_cell_length_b     8.99994
_cell_length_c     8.25187
_cell_angle_alpha  117.30818
_cell_angle_beta   120.00323
_cell_angle_gamma  90.00000
_cell_volume       450.16599
_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 0.22739 0.70269 0.97574 1.00000
  Nd2 Nd 0.22753 0.70275 0.45507 1.00000
  Nd3 Nd 0.26181 0.28590 0.52362 1.00000
  Nd4 Nd 0.74835 0.70269 0.97574 1.00000
  Nd5 Nd 0.25165 0.29731 0.02426 1.00000
  Nd6 Nd 0.73819 0.71410 0.47638 1.00000
  Nd7 Nd 0.77247 0.29725 0.54493 1.00000
  Nd8 Nd 0.77261 0.29731 0.02426 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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