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Pa6Al2C

Alexandria ALEX

Alex-ID: agm005779943 · 空间群: I4/mmm (#139)

基础信息

化学式
Pa6Al2C
Alex-ID
agm005779943
元素数
3
位点数
18
空间群
I4/mmm (#139)
晶系
tetragonal
体积
389.60
ų
晶胞参数 a
6.2919
Å
晶胞参数 b
6.2920
Å
晶胞参数 c
9.8413
Å
α 角
90.00
°
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
Pa6Al2C
Pa
12.00 · 66.7%
Al
4.00 · 22.2%
C
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0588
eV/atom
形成能
-0.1577
eV/atom
校正后总能量
-150.2531
eV
原始总能量
-150.2530
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0458
eV
费米能级态密度
30.2694
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_729_spg225

分解产物

Pa6C5 PaAl2 Pa7Al

计算时间

2023-07-06 15:20:03.727454

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: agm005779943).

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 agm005779943
data_agm005779943
_cell_length_a     6.29186
_cell_length_b     6.29195
_cell_length_c     9.84133
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00005
_cell_angle_gamma  90.00000
_cell_volume       389.59906
_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 0.99986 0.00006 0.26087 1.00000
  Pa2 Pa 0.72952 0.72984 0.49997 1.00000
  Pa3 Pa 0.77015 0.77048 0.00002 1.00000
  Pa4 Pa 0.72985 0.27048 0.49998 1.00000
  Pa5 Pa 0.77048 0.22984 0.00003 1.00000
  Pa6 Pa 0.50014 0.50006 0.23913 1.00000
  Pa7 Pa 0.00014 0.99994 0.73913 1.00000
  Pa8 Pa 0.27048 0.27016 0.50003 1.00000
  Pa9 Pa 0.22985 0.22952 0.99998 1.00000
  Pa10 Pa 0.27015 0.72952 0.50002 1.00000
  Pa11 Pa 0.22952 0.77016 0.99997 1.00000
  Pa12 Pa 0.49986 0.49994 0.76087 1.00000
  Al1 Al 0.99986 0.49995 0.75000 1.00000
  Al2 Al 0.50014 0.99995 0.75000 1.00000
  Al3 Al 0.49986 0.00005 0.25000 1.00000
  Al4 Al 0.00014 0.50005 0.25000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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