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LaTb4Sm2Mg

Alexandria ALEX

Alex-ID: agm004863957 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
LaTb4Sm2Mg
Alex-ID
agm004863957
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
256.88
ų
晶胞参数 a
5.8031
Å
晶胞参数 b
9.5838
Å
晶胞参数 c
5.8088
Å
α 角
52.67
°
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
LaTb4Sm2Mg
La
1.00 · 12.5%
Tb
4.00 · 50.0%
Sm
2.00 · 25.0%
Mg
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1456
eV/atom
形成能
0.1144
eV/atom
校正后总能量
-33.5829
eV
原始总能量
-33.5829
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
17.5047
总磁矩
0.6587
μB

其他信息

原型 ID

ABC2D4_268_spg115

分解产物

Tb5Sm La3Tb4Sm Tb2Sm La5SmMg6

计算时间

2022-07-17 03:26:59.989247

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: agm004863957).

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 agm004863957
data_agm004863957
_cell_length_a     5.80315
_cell_length_b     9.58378
_cell_length_c     5.80878
_cell_angle_alpha  52.66779
_cell_angle_beta   89.99952
_cell_angle_gamma  89.99947
_cell_volume       256.87710
_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 0.50000 0.50000 1.00000 1.00000
  Tb1 Tb 0.00000 0.73926 0.76019 1.00000
  Tb2 Tb 1.00000 0.26074 0.23981 1.00000
  Tb3 Tb 0.50000 0.73938 0.26066 1.00000
  Tb4 Tb 0.50000 0.26062 0.73934 1.00000
  Sm1 Sm 0.00000 0.00000 1.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.49999 0.50000 1.00000
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