导航

HEAS Data Platform · 材料科学计算数据库

Ac3Te2Pd

Alexandria ALEX

Alex-ID: agm005758523 · 空间群: I4/mmm (#139)

基础信息

化学式
Ac3Te2Pd
Alex-ID
agm005758523
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
216.76
ų
晶胞参数 a
4.7430
Å
晶胞参数 b
4.7305
Å
晶胞参数 c
10.2250
Å
α 角
103.37
°
β 角
103.41
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Te2Pd
Ac
3.00 · 50.0%
Te
2.00 · 33.3%
Pd
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0386
eV/atom
形成能
-1.2269
eV/atom
校正后总能量
-31.1627
eV
原始总能量
-31.1627
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
5.2801
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3_103_spg139

分解产物

AcTe AcPd

计算时间

2023-08-29 20:04:06.729044

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: agm005758523).

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 agm005758523
data_agm005758523
_cell_length_a     4.74296
_cell_length_b     4.73055
_cell_length_c     10.22505
_cell_angle_alpha  103.37290
_cell_angle_beta   103.40726
_cell_angle_gamma  90.00908
_cell_volume       216.76278
_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
  Ac1 Ac 0.93415 0.93575 0.87396 1.00000
  Ac2 Ac 0.28086 0.28217 0.56706 1.00000
  Ac3 Ac 0.58772 0.58906 0.18086 1.00000
  Te1 Te 0.10790 0.10926 0.22124 1.00000
  Te2 Te 0.76068 0.76198 0.52668 1.00000
  Pd1 Pd 0.43403 0.43590 0.87396 1.00000
获取直接链接