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Nd6Sm5Tm

Alexandria ALEX

Alex-ID: agm006118541 · 空间群: C2/m (#12)

基础信息

化学式
Nd6Sm5Tm
Alex-ID
agm006118541
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
410.07
ų
晶胞参数 a
6.3190
Å
晶胞参数 b
6.3187
Å
晶胞参数 c
12.0452
Å
α 角
84.98
°
β 角
79.92
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd6Sm5Tm
Tm
1.00 · 8.3%
Nd
6.00 · 50.0%
Sm
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0194
eV/atom
形成能
0.0171
eV/atom
校正后总能量
-56.5179
eV
原始总能量
-56.5179
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
16.4466
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_54_spg12

分解产物

Nd3Sm5 Nd6SmTm2 Nd

计算时间

2023-09-02 07:25:47.398974

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: agm006118541).

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 agm006118541
data_agm006118541
_cell_length_a     6.31896
_cell_length_b     6.31874
_cell_length_c     12.04518
_cell_angle_alpha  84.97858
_cell_angle_beta   79.91843
_cell_angle_gamma  59.99883
_cell_volume       410.06898
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.58479 0.33222 0.24868 1.00000
  Nd2 Nd 0.08300 0.33222 0.75132 1.00000
  Nd3 Nd 0.75086 1.00000 0.75111 1.00000
  Nd4 Nd 0.24914 0.00000 0.24889 1.00000
  Nd5 Nd 0.91700 0.66778 0.24868 1.00000
  Nd6 Nd 0.41521 0.66778 0.75132 1.00000
  Sm1 Sm 0.16643 0.66713 0.50000 1.00000
  Sm2 Sm 0.33316 0.33367 0.00000 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Sm4 Sm 0.66684 0.66633 1.00000 1.00000
  Sm5 Sm 0.83357 0.33287 0.50000 1.00000
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