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Pa3Ti5Ni

Alexandria ALEX

Alex-ID: agm072425606 · 空间群: P1 (#1)

基础信息

化学式
Pa3Ti5Ni
Alex-ID
agm072425606
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
175.55
ų
晶胞参数 a
5.0892
Å
晶胞参数 b
5.9447
Å
晶胞参数 c
6.0491
Å
α 角
104.29
°
β 角
97.77
°
γ 角
90.47
°

组成

元素组成(原子分数)
组成信息
化学式
Pa3Ti5Ni
Pa
3.00 · 33.3%
Ti
5.00 · 55.6%
Ni
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1750
eV/atom
形成能
0.0759
eV/atom
校正后总能量
-73.0718
eV
原始总能量
-73.0718
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
14.8057
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1091_spg1

分解产物

Ti2Ni Pa Ti

计算时间

2024-09-25 01:02:33.055421

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: agm072425606).

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 agm072425606
data_agm072425606
_cell_length_a     5.08924
_cell_length_b     5.94470
_cell_length_c     6.04911
_cell_angle_alpha  104.29094
_cell_angle_beta   97.77044
_cell_angle_gamma  90.46922
_cell_volume       175.55358
_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 0.93069 0.26106 0.06441 1.00000
  Pa2 Pa 0.93626 0.76043 0.01754 1.00000
  Pa3 Pa 0.89024 0.22300 0.59162 1.00000
  Ti1 Ti 0.06601 0.67959 0.47931 1.00000
  Ti2 Ti 0.48948 0.50548 0.23971 1.00000
  Ti3 Ti 0.38300 0.04002 0.86422 1.00000
  Ti4 Ti 0.42083 0.47952 0.74913 1.00000
  Ti5 Ti 0.38400 0.05444 0.34940 1.00000
  Ni1 Ni 0.64123 0.78570 0.59766 1.00000
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