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Tb4GaPd2

Alexandria ALEX

Alex-ID: agm003464366 · 空间群: R-3m (#166)

基础信息

化学式
Tb4GaPd2
Alex-ID
agm003464366
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
182.14
ų
晶胞参数 a
4.7913
Å
晶胞参数 b
4.7913
Å
晶胞参数 c
9.5699
Å
α 角
75.50
°
β 角
75.50
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4GaPd2
Tb
4.00 · 57.1%
Ga
1.00 · 14.3%
Pd
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1528
eV/atom
形成能
-0.5599
eV/atom
校正后总能量
-35.8634
eV
原始总能量
-35.8634
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
4.9547
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_152_spg166

分解产物

Tb3Pd Tb3Ga2 TbPd

计算时间

2022-02-28 18:14:38.125557

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: agm003464366).

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 agm003464366
data_agm003464366
_cell_length_a     4.79134
_cell_length_b     4.79134
_cell_length_c     9.56987
_cell_angle_alpha  75.50268
_cell_angle_beta   75.50268
_cell_angle_gamma  60.00000
_cell_volume       182.13931
_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
  Tb1 Tb 0.70529 0.70529 0.88413 1.00000
  Tb2 Tb 0.87912 0.87912 0.36263 1.00000
  Tb3 Tb 0.29471 0.29471 0.11587 1.00000
  Tb4 Tb 0.12088 0.12088 0.63737 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.59656 0.59656 0.21033 1.00000
  Pd2 Pd 0.40344 0.40344 0.78967 1.00000
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