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LaTb2Ag3

Alexandria ALEX

Alex-ID: agm017484199 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
LaTb2Ag3
Alex-ID
agm017484199
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
305.85
ų
晶胞参数 a
9.0639
Å
晶胞参数 b
9.0639
Å
晶胞参数 c
9.0639
Å
α 角
146.49
°
β 角
131.32
°
γ 角
60.39
°

组成

元素组成（原子分数）
组成信息
化学式
LaTb2Ag3
La
2.00 · 16.7%
Tb
4.00 · 33.3%
Ag
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0106
eV/atom
形成能
-0.2871
eV/atom
校正后总能量
-48.9374
eV
原始总能量
-48.9374
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
9.5582
总磁矩
0.0004
μB

其他信息

原型 ID

AB2C3_4637_spg74

分解产物

LaTb4Ag5 LaTbAg2

计算时间

2025-04-14 23:10:29

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: agm017484199).

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 agm017484199
data_agm017484199
_cell_length_a     9.06389
_cell_length_b     9.06389
_cell_length_c     9.06389
_cell_angle_alpha  146.49039
_cell_angle_beta   131.32469
_cell_angle_gamma  60.38836
_cell_volume       305.84904
_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 0.57929 0.82929 0.75000 1.00000
  La2 La 0.42071 0.17071 0.25000 1.00000
  Tb1 Tb 0.91549 0.16549 0.75000 1.00000
  Tb2 Tb 0.25406 0.50406 0.75000 1.00000
  Tb3 Tb 0.08451 0.83451 0.25000 1.00000
  Tb4 Tb 0.74594 0.49594 0.25000 1.00000
  Ag1 Ag 0.68588 0.66103 0.02486 1.00000
  Ag2 Ag 0.86383 0.33897 0.52486 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.31412 0.33897 0.97514 1.00000
  Ag5 Ag 0.50000 0.00000 0.50000 1.00000
  Ag6 Ag 0.13617 0.66103 0.47514 1.00000
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