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PaZnTc

Alexandria ALEX

Alex-ID: agm005676972 · 空间群: P2_1/m (#11)

基础信息

化学式
PaZnTc
Alex-ID
agm005676972
元素数
3
位点数
6
空间群
P2_1/m (#11)
晶系
monoclinic
体积
119.84
ų
晶胞参数 a
4.6075
Å
晶胞参数 b
5.1593
Å
晶胞参数 c
5.0728
Å
α 角
96.38
°
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
PaZnTc
Pa
2.00 · 33.3%
Zn
2.00 · 33.3%
Tc
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0797
eV/atom
形成能
-0.1860
eV/atom
校正后总能量
-43.4015
eV
原始总能量
-43.4015
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
3.5894
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_2491_spg11

分解产物

PaZn2Tc PaTc

计算时间

2023-06-18 15:15:23.213175

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: agm005676972).

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 agm005676972
data_agm005676972
_cell_length_a     4.60753
_cell_length_b     5.15934
_cell_length_c     5.07285
_cell_angle_alpha  96.38195
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.84347
_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 0.75000 0.62054 0.79157 1.00000
  Pa2 Pa 0.25000 0.37946 0.20843 1.00000
  Zn1 Zn 0.75000 0.00294 0.35856 1.00000
  Zn2 Zn 0.25000 0.99706 0.64144 1.00000
  Tc1 Tc 0.75000 0.16943 0.87840 1.00000
  Tc2 Tc 0.25000 0.83057 0.12160 1.00000
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