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Nd8CrFe6

Alexandria ALEX

Alex-ID: agm013166228 · 空间群: P-1 (#2)

基础信息

化学式
Nd8CrFe6
Alex-ID
agm013166228
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
353.31
ų
晶胞参数 a
5.8229
Å
晶胞参数 b
6.6758
Å
晶胞参数 c
10.2571
Å
α 角
96.18
°
β 角
104.92
°
γ 角
110.08
°

组成

元素组成(原子分数)
组成信息
化学式
Nd8CrFe6
Nd
8.00 · 53.3%
Cr
1.00 · 6.7%
Fe
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1790
eV/atom
形成能
0.1778
eV/atom
校正后总能量
-95.9115
eV
原始总能量
-95.9115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
18.4324
总磁矩
7.1905
μB

其他信息

原型 ID

AB6C8_111_spg148

分解产物

CrFe11 Nd Cr

计算时间

2024-05-29 01:22:28.799554

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: agm013166228).

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 agm013166228
data_agm013166228
_cell_length_a     5.82293
_cell_length_b     6.67584
_cell_length_c     10.25712
_cell_angle_alpha  96.17725
_cell_angle_beta   104.92465
_cell_angle_gamma  110.08100
_cell_volume       353.30967
_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 0.01228 0.89850 0.66838 1.00000
  Nd2 Nd 0.69146 0.46122 0.30556 1.00000
  Nd3 Nd 0.35353 0.74681 0.38970 1.00000
  Nd4 Nd 0.46522 0.75194 0.03666 1.00000
  Nd5 Nd 0.53478 0.24806 0.96334 1.00000
  Nd6 Nd 0.64647 0.25319 0.61030 1.00000
  Nd7 Nd 0.30854 0.53878 0.69444 1.00000
  Nd8 Nd 0.98772 0.10150 0.33162 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.98960 0.65656 0.10452 1.00000
  Fe2 Fe 0.86340 0.63687 0.86311 1.00000
  Fe3 Fe 0.68848 0.96787 0.80261 1.00000
  Fe4 Fe 0.31152 0.03213 0.19739 1.00000
  Fe5 Fe 0.13660 0.36313 0.13689 1.00000
  Fe6 Fe 0.01040 0.34344 0.89548 1.00000
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