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Nd8Al2Os

Alexandria ALEX

Alex-ID: agm003533673 · 空间群: C2/m (#12)

基础信息

化学式
Nd8Al2Os
Alex-ID
agm003533673
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
322.21
ų
晶胞参数 a
5.3831
Å
晶胞参数 b
7.1113
Å
晶胞参数 c
9.3688
Å
α 角
109.40
°
β 角
106.70
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd8Al2Os
Nd
8.00 · 72.7%
Al
2.00 · 18.2%
Os
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0592
eV/atom
形成能
-0.1331
eV/atom
校正后总能量
-58.3639
eV
原始总能量
-58.3639
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
10.5035
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_310_spg12

分解产物

Nd3Os Nd2Al3Os Nd

计算时间

2022-03-13 15:50:26.959855

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: agm003533673).

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 agm003533673
data_agm003533673
_cell_length_a     5.38312
_cell_length_b     7.11135
_cell_length_c     9.36876
_cell_angle_alpha  109.39912
_cell_angle_beta   106.69583
_cell_angle_gamma  90.00000
_cell_volume       322.21305
_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 0.39930 0.58337 0.79860 1.00000
  Nd2 Nd 0.65049 0.92961 0.30098 1.00000
  Nd3 Nd 0.79710 0.73199 0.59420 1.00000
  Nd4 Nd 0.98835 0.22336 0.97669 1.00000
  Nd5 Nd 0.20290 0.26801 0.40580 1.00000
  Nd6 Nd 0.34951 0.07039 0.69902 1.00000
  Nd7 Nd 0.60070 0.41663 0.20140 1.00000
  Nd8 Nd 0.01166 0.77664 0.02331 1.00000
  Al1 Al 0.81925 0.30779 0.63850 1.00000
  Al2 Al 0.18075 0.69221 0.36150 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
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