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Pa2Mn3Tc

Alexandria ALEX

Alex-ID: agm040198705 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Pa2Mn3Tc
Alex-ID
agm040198705
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
191.45
ų
晶胞参数 a
4.8923
Å
晶胞参数 b
4.8923
Å
晶胞参数 c
9.2363
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2Mn3Tc
Pa
4.00 · 33.3%
Mn
6.00 · 50.0%
Tc
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0281
eV/atom
形成能
-0.1194
eV/atom
校正后总能量
-115.1764
eV
原始总能量
-115.1764
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
16.1042
总磁矩
0.0045
μB

其他信息

原型 ID

AB2C3_1703_spg63

分解产物

PaMn2 Mn PaTc

计算时间

2025-04-15 06:54:43

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: agm040198705).

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 agm040198705
data_agm040198705
_cell_length_a     4.89230
_cell_length_b     4.89230
_cell_length_c     9.23630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       191.44947
_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 0.66667 0.33333 0.43417 1.00000
  Pa2 Pa 0.33333 0.66667 0.56583 1.00000
  Pa3 Pa 0.33333 0.66667 0.93417 1.00000
  Pa4 Pa 0.66667 0.33333 0.06583 1.00000
  Mn1 Mn 0.17235 0.34471 0.25000 1.00000
  Mn2 Mn 0.34471 0.17235 0.75000 1.00000
  Mn3 Mn 0.82765 0.65529 0.75000 1.00000
  Mn4 Mn 0.17235 0.82765 0.25000 1.00000
  Mn5 Mn 0.82765 0.17235 0.75000 1.00000
  Mn6 Mn 0.65529 0.82765 0.25000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
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