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Pa3TiCo12

Alexandria ALEX

Alex-ID: agm047226750 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Pa3TiCo12
Alex-ID
agm047226750
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
212.64
ų
晶胞参数 a
3.7862
Å
晶胞参数 b
3.7862
Å
晶胞参数 c
14.8331
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
Pa3TiCo12
Pa
3.00 · 18.8%
Ti
1.00 · 6.3%
Co
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0082
eV/atom
形成能
-0.2889
eV/atom
校正后总能量
-126.4987
eV
原始总能量
-126.4987
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
15.2769
总磁矩
-7.1041
μB

其他信息

原型 ID

AB3C12_326_spg10

分解产物

TiCo3 PaCo3

计算时间

2025-01-16 19:12:33

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: agm047226750).

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 agm047226750
data_agm047226750
_cell_length_a     3.78622
_cell_length_b     3.78622
_cell_length_c     14.83315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.64051
_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
  Pa1 Pa 0.00000 0.00000 0.24173 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Pa3 Pa 0.00000 0.00000 0.75827 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.24131 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.50000 0.50000 0.75869 1.00000
  Co5 Co 0.50000 0.00000 0.11212 1.00000
  Co6 Co 0.50000 0.00000 0.37083 1.00000
  Co7 Co 0.50000 0.00000 0.62917 1.00000
  Co8 Co 0.50000 0.00000 0.88788 1.00000
  Co9 Co 0.00000 0.50000 0.11212 1.00000
  Co10 Co 0.00000 0.50000 0.37083 1.00000
  Co11 Co 0.00000 0.50000 0.62917 1.00000
  Co12 Co 0.00000 0.50000 0.88788 1.00000
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