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Pa2Fe12As7

Alexandria ALEX

Alex-ID: agm005669181 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Pa2Fe12As7
Alex-ID
agm005669181
元素数
3
位点数
21
空间群
P-6 (#174)
晶系
hexagonal
体积
285.57
ų
晶胞参数 a
3.7710
Å
晶胞参数 b
9.3511
Å
晶胞参数 c
9.3511
Å
α 角
120.00
°
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
Pa2Fe12As7
Pa
2.00 · 9.5%
Fe
12.00 · 57.1%
As
7.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3381
eV/atom
校正后总能量
-160.1961
eV
原始总能量
-160.1961
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
15.2013
总磁矩
-1.7619
μB

其他信息

原型 ID

A2B7C12_1_spg174

分解产物

Pa2Fe12As7

计算时间

2023-06-21 07:05:26.009888

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: agm005669181).

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 agm005669181
data_agm005669181
_cell_length_a     3.77095
_cell_length_b     9.35109
_cell_length_c     9.35109
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.56591
_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 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.66667 0.33333 1.00000
  Fe1 Fe 0.50000 0.89554 0.60832 1.00000
  Fe2 Fe 0.50000 0.71278 0.10446 1.00000
  Fe3 Fe 0.50000 0.39168 0.28722 1.00000
  Fe4 Fe 0.50000 0.22685 0.78410 1.00000
  Fe5 Fe 0.50000 0.55725 0.77315 1.00000
  Fe6 Fe 0.50000 0.21590 0.44275 1.00000
  Fe7 Fe 0.00000 0.05501 0.53896 1.00000
  Fe8 Fe 0.00000 0.48394 0.94499 1.00000
  Fe9 Fe 0.00000 0.46104 0.51606 1.00000
  Fe10 Fe 0.00000 0.76950 0.73219 1.00000
  Fe11 Fe 0.00000 0.96268 0.23050 1.00000
  Fe12 Fe 0.00000 0.26781 0.03732 1.00000
  As1 As 0.00000 0.33333 0.66667 1.00000
  As2 As 0.00000 0.03650 0.77434 1.00000
  As3 As 0.00000 0.73784 0.96350 1.00000
  As4 As 0.00000 0.22566 0.26216 1.00000
  As5 As 0.50000 0.62649 0.55953 1.00000
  As6 As 0.50000 0.93304 0.37351 1.00000
  As7 As 0.50000 0.44047 0.06696 1.00000
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