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Nd6Sm2Ho3In

Alexandria ALEX

Alex-ID: agm004653109 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Nd6Sm2Ho3In
Alex-ID
agm004653109
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
391.10
ų
晶胞参数 a
6.2186
Å
晶胞参数 b
6.2186
Å
晶胞参数 c
11.8769
Å
α 角
95.03
°
β 角
95.03
°
γ 角
120.12
°

组成

元素组成（原子分数）
组成信息
化学式
Nd6Sm2Ho3In
Nd
6.00 · 50.0%
Sm
2.00 · 16.7%
Ho
3.00 · 25.0%
In
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0514
eV/atom
形成能
-0.0401
eV/atom
校正后总能量
-55.0676
eV
原始总能量
-55.0676
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0112
eV
费米能级态密度
13.5159
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_178_spg12

分解产物

Nd3SmHo4 Nd3Sm5 Nd5SmIn2 Nd

计算时间

2022-06-27 13:10:13.196243

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: agm004653109).

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 agm004653109
data_agm004653109
_cell_length_a     6.21857
_cell_length_b     6.21857
_cell_length_c     11.87693
_cell_angle_alpha  95.02672
_cell_angle_beta   95.02672
_cell_angle_gamma  120.12104
_cell_volume       391.09877
_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 0.91678 0.59046 0.74983 1.00000
  Nd2 Nd 0.75734 0.75734 0.25114 1.00000
  Nd3 Nd 0.08322 0.40954 0.25017 1.00000
  Nd4 Nd 0.59046 0.91678 0.74983 1.00000
  Nd5 Nd 0.24266 0.24266 0.74886 1.00000
  Nd6 Nd 0.40954 0.08322 0.25017 1.00000
  Sm1 Sm 0.33362 0.66638 0.00000 1.00000
  Sm2 Sm 0.66638 0.33362 0.00000 1.00000
  Ho1 Ho 0.16737 0.83263 0.50000 1.00000
  Ho2 Ho 0.83263 0.16737 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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