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La2Tb5ZnPd2

Alexandria ALEX

Alex-ID: agm033720342 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
La2Tb5ZnPd2
Alex-ID
agm033720342
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
551.52
ų
晶胞参数 a
12.1895
Å
晶胞参数 b
12.1895
Å
晶胞参数 c
3.7118
Å
α 角
90.00
°
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
La2Tb5ZnPd2
La
4.00 · 20.0%
Tb
10.00 · 50.0%
Zn
2.00 · 10.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4418
eV/atom
校正后总能量
-98.1961
eV
原始总能量
-98.1961
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
23.8333
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C2D5_6_spg127

分解产物

La2Tb5ZnPd2

计算时间

2025-03-07 22:33:11

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: agm033720342).

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 agm033720342
data_agm033720342
_cell_length_a     12.18953
_cell_length_b     12.18953
_cell_length_c     3.71182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       551.51991
_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 0.81800 0.31800 0.00000 1.00000
  La2 La 0.18200 0.68200 0.00000 1.00000
  La3 La 0.31800 0.18200 0.00000 1.00000
  La4 La 0.68200 0.81800 0.00000 1.00000
  Tb1 Tb 0.30190 0.44719 0.50000 1.00000
  Tb2 Tb 0.69810 0.55281 0.50000 1.00000
  Tb3 Tb 0.44719 0.69810 0.50000 1.00000
  Tb4 Tb 0.80190 0.05281 0.50000 1.00000
  Tb5 Tb 0.55281 0.30190 0.50000 1.00000
  Tb6 Tb 0.19810 0.94719 0.50000 1.00000
  Tb7 Tb 0.94719 0.80190 0.50000 1.00000
  Tb8 Tb 0.05281 0.19810 0.50000 1.00000
  Tb9 Tb 0.00000 0.50000 0.50000 1.00000
  Tb10 Tb 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.37014 0.87014 0.00000 1.00000
  Pd2 Pd 0.62986 0.12986 0.00000 1.00000
  Pd3 Pd 0.87014 0.62986 0.00000 1.00000
  Pd4 Pd 0.12986 0.37014 0.00000 1.00000
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