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LaTb2PmSm5

Alexandria ALEX

Alex-ID: agm005164875 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
LaTb2PmSm5
Alex-ID
agm005164875
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
618.22
ų
晶胞参数 a
8.8897
Å
晶胞参数 b
8.8897
Å
晶胞参数 c
10.0355
Å
α 角
116.29
°
β 角
116.29
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LaTb2PmSm5
La
2.00 · 11.1%
Tb
4.00 · 22.2%
Pm
2.00 · 11.1%
Sm
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2767
eV/atom
形成能
0.2725
eV/atom
校正后总能量
-80.2156
eV
原始总能量
-80.2156
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
25.1867
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

La3Sm5 Tb2Sm Tb4Pm3Sm Sm

计算时间

2023-01-08 06:40:51.749248

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: agm005164875).

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 agm005164875
data_agm005164875
_cell_length_a     8.88971
_cell_length_b     8.88971
_cell_length_c     10.03548
_cell_angle_alpha  116.28997
_cell_angle_beta   116.28997
_cell_angle_gamma  90.00000
_cell_volume       618.21844
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Tb1 Tb 0.11723 0.38277 0.00000 1.00000
  Tb2 Tb 0.61723 0.11723 1.00000 1.00000
  Tb3 Tb 0.38277 0.88277 0.00000 1.00000
  Tb4 Tb 0.88277 0.61723 0.00000 1.00000
  Pm1 Pm 0.25000 0.75000 0.50000 1.00000
  Pm2 Pm 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.93259 0.43259 0.26732 1.00000
  Sm2 Sm 0.66527 0.16527 0.73268 1.00000
  Sm3 Sm 0.06741 0.56741 0.73268 1.00000
  Sm4 Sm 0.16527 0.06741 0.73268 1.00000
  Sm5 Sm 0.56741 0.66527 0.73268 1.00000
  Sm6 Sm 0.83473 0.93259 0.26732 1.00000
  Sm7 Sm 0.43259 0.33473 0.26732 1.00000
  Sm8 Sm 0.33473 0.83473 0.26732 1.00000
  Sm9 Sm 0.50000 0.50000 0.00000 1.00000
  Sm10 Sm 0.00000 0.00000 0.00000 1.00000
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