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NaTc2Pb

Alexandria ALEX

Alex-ID: agm002866444 · 空间群: I-42d (#122)

基础信息

化学式
NaTc2Pb
Alex-ID
agm002866444
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
164.10
ų
晶胞参数 a
7.9266
Å
晶胞参数 b
7.9266
Å
晶胞参数 c
6.1836
Å
α 角
50.14
°
β 角
50.14
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaTc2Pb
Pb
2.00 · 25.0%
Na
2.00 · 25.0%
Tc
4.00 · 50.0%

能量与稳定性

凸包上方能量
1.3344
eV/atom
形成能
1.2460
eV/atom
校正后总能量
-41.5507
eV
原始总能量
-41.5507
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
7.9041
总磁矩
2.2545
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

Tc NaPb

计算时间

2023-03-26 08:25:40.046441

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: agm002866444).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm002866444
data_agm002866444
_cell_length_a     7.92659
_cell_length_b     7.92659
_cell_length_c     6.18358
_cell_angle_alpha  50.13812
_cell_angle_beta   50.13812
_cell_angle_gamma  90.00000
_cell_volume       164.09785
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.65352 0.12500 0.25000 1.00000
  Tc2 Tc 0.09648 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.34648 0.75000 1.00000
  Tc4 Tc 0.87500 0.90352 0.75000 1.00000
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