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La2NdTmSb4

Alexandria ALEX

Alex-ID: agm004842902 · 空间群: P2/m (#10)

基础信息

化学式
La2NdTmSb4
Alex-ID
agm004842902
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
263.10
ų
晶胞参数 a
4.5369
Å
晶胞参数 b
7.8383
Å
晶胞参数 c
7.8500
Å
α 角
70.47
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
La2NdTmSb4
La
2.00 · 25.0%
Nd
1.00 · 12.5%
Tm
1.00 · 12.5%
Sb
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0097
eV/atom
形成能
-1.1927
eV/atom
校正后总能量
-45.1295
eV
原始总能量
-45.1295
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0067
eV
费米能级态密度
0.9666
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

La5NdSb6 LaNd3Sb4 TmSb

计算时间

2022-07-19 16:20:24.635033

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: agm004842902).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004842902
data_agm004842902
_cell_length_a     4.53688
_cell_length_b     7.83832
_cell_length_c     7.84998
_cell_angle_alpha  70.47267
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99968
_cell_volume       263.10077
_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
  La1 La 0.00000 0.00000 1.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.00000 0.49999 0.50000 1.00000
  Sb1 Sb 0.00000 0.74139 0.74735 1.00000
  Sb2 Sb 1.00000 0.25861 0.25265 1.00000
  Sb3 Sb 0.50000 0.73737 0.25963 1.00000
  Sb4 Sb 0.50000 0.26263 0.74037 1.00000
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