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AcLa4Tb2Sm

Alexandria ALEX

Alex-ID: agm004771341 · 空间群: C2/m (#12)

基础信息

化学式
AcLa4Tb2Sm
Alex-ID
agm004771341
元素数
4
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
290.27
ų
晶胞参数 a
5.2620
Å
晶胞参数 b
6.4161
Å
晶胞参数 c
9.8439
Å
α 角
89.33
°
β 角
74.50
°
γ 角
65.79
°

组成

元素组成(原子分数)
组成信息
化学式
AcLa4Tb2Sm
Ac
1.00 · 12.5%
La
4.00 · 50.0%
Tb
2.00 · 25.0%
Sm
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0359
eV/atom
形成能
0.0315
eV/atom
校正后总能量
-37.5540
eV
原始总能量
-37.5540
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0171
eV
费米能级态密度
14.2199
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_445_spg12

分解产物

La3Tb4Sm La5Sm Ac

计算时间

2022-07-16 18:23:41.544309

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: agm004771341).

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 agm004771341
data_agm004771341
_cell_length_a     5.26204
_cell_length_b     6.41610
_cell_length_c     9.84389
_cell_angle_alpha  89.33449
_cell_angle_beta   74.49785
_cell_angle_gamma  65.79105
_cell_volume       290.27139
_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
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  La1 La 0.12315 0.12377 0.62994 1.00000
  La2 La 0.37369 0.37538 0.87725 1.00000
  La3 La 0.87685 0.87623 0.37006 1.00000
  La4 La 0.62631 0.62462 0.12275 1.00000
  Tb1 Tb 0.74415 0.75662 0.75508 1.00000
  Tb2 Tb 0.25585 0.24338 0.24492 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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