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PaTiZn4

Alexandria ALEX

Alex-ID: agm005779782 · 空间群: Pmmm (#47)

基础信息

化学式
PaTiZn4
Alex-ID
agm005779782
元素数
3
位点数
6
空间群
Pmmm (#47)
晶系
orthorhombic
体积
104.44
ų
晶胞参数 a
3.0041
Å
晶胞参数 b
4.4319
Å
晶胞参数 c
7.8447
Å
α 角
90.00
°
β 角
89.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PaTiZn4
Pa
1.00 · 16.7%
Ti
1.00 · 16.7%
Zn
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0505
eV/atom
形成能
-0.0922
eV/atom
校正后总能量
-23.0600
eV
原始总能量
-23.0600
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
6.5879
总磁矩
0.2463
μB

其他信息

原型 ID

ABC4_1118_spg47

分解产物

TiZn3 Pa PaZn2

计算时间

2023-07-31 14:22:09.413965

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: agm005779782).

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 agm005779782
data_agm005779782
_cell_length_a     3.00409
_cell_length_b     4.43192
_cell_length_c     7.84467
_cell_angle_alpha  90.00000
_cell_angle_beta   89.98914
_cell_angle_gamma  90.00000
_cell_volume       104.44299
_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 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00057 0.00000 0.65338 1.00000
  Zn2 Zn 0.00007 0.50000 0.80974 1.00000
  Zn3 Zn 0.99943 0.00000 0.34662 1.00000
  Zn4 Zn 0.99993 0.50000 0.19026 1.00000
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