导航

HEAS Data Platform · 材料科学计算数据库

Th11Pd3

Alexandria ALEX

Alex-ID: agm012561471 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Th11Pd3
Alex-ID
agm012561471
元素数
2
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
409.97
ų
晶胞参数 a
13.0198
Å
晶胞参数 b
13.0198
Å
晶胞参数 c
8.7255
Å
α 角
85.39
°
β 角
85.39
°
γ 角
16.15
°

组成

元素组成（原子分数）
组成信息
化学式
Th11Pd3
Th
11.00 · 78.6%
Pd
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0545
eV/atom
形成能
-0.2690
eV/atom
校正后总能量
-100.9911
eV
原始总能量
-100.9911
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0125
eV
费米能级态密度
17.2528
总磁矩
0.0000
μB

其他信息

原型 ID

A3B11_175_spg12

分解产物

Th2Pd Th

计算时间

2024-07-13 03:50:27.916487

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: agm012561471).

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 agm012561471
data_agm012561471
_cell_length_a     13.01976
_cell_length_b     13.01976
_cell_length_c     8.72550
_cell_angle_alpha  85.38837
_cell_angle_beta   85.38837
_cell_angle_gamma  16.14655
_cell_volume       409.97118
_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
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.86616 0.86616 0.52972 1.00000
  Th3 Th 0.13384 0.13384 0.47028 1.00000
  Th4 Th 0.42666 0.42666 0.21617 1.00000
  Th5 Th 0.57334 0.57334 0.78383 1.00000
  Th6 Th 0.72124 0.72124 0.66138 1.00000
  Th7 Th 0.27876 0.27876 0.33862 1.00000
  Th8 Th 0.18464 0.18464 0.99065 1.00000
  Th9 Th 0.81536 0.81536 0.00935 1.00000
  Th10 Th 0.43094 0.43094 0.81541 1.00000
  Th11 Th 0.56906 0.56906 0.18459 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.69418 0.69418 0.25553 1.00000
  Pd3 Pd 0.30582 0.30582 0.74447 1.00000
获取直接链接