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Nd4Sm2Tm

Alexandria ALEX

Alex-ID: agm024632738 · 空间群: C2/m (#12)

基础信息

化学式
Nd4Sm2Tm
Alex-ID
agm024632738
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
238.23
ų
晶胞参数 a
6.2993
Å
晶胞参数 b
6.2993
Å
晶胞参数 c
8.1230
Å
α 角
82.64
°
β 角
97.36
°
γ 角
131.71
°

组成

元素组成(原子分数)
组成信息
化学式
Nd4Sm2Tm
Nd
4.00 · 57.1%
Sm
2.00 · 28.6%
Tm
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0239
eV/atom
形成能
0.0203
eV/atom
校正后总能量
-32.8661
eV
原始总能量
-32.8661
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.3497
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_154_spg12

分解产物

Nd3Sm5 Nd6SmTm2 Nd

计算时间

2025-04-18 17:17:47

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: agm024632738).

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 agm024632738
data_agm024632738
_cell_length_a     6.29925
_cell_length_b     6.29925
_cell_length_c     8.12298
_cell_angle_alpha  82.63976
_cell_angle_beta   97.36024
_cell_angle_gamma  131.71277
_cell_volume       238.22910
_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 0.42918 0.57082 0.78307 1.00000
  Nd2 Nd 0.57082 0.42918 0.21693 1.00000
  Nd3 Nd 0.85679 0.14321 0.07408 1.00000
  Nd4 Nd 0.14321 0.85679 0.92592 1.00000
  Sm1 Sm 0.28552 0.71448 0.35982 1.00000
  Sm2 Sm 0.71448 0.28552 0.64018 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
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