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Ac3Pr3Pt2

Alexandria ALEX

Alex-ID: agm005578331 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ac3Pr3Pt2
Alex-ID
agm005578331
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
555.09
ų
晶胞参数 a
4.1067
Å
晶胞参数 b
7.2197
Å
晶胞参数 c
19.5285
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.52
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3Pr3Pt2
Ac
6.00 · 37.5%
Pr
6.00 · 37.5%
Pt
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0900
eV/atom
形成能
-0.5173
eV/atom
校正后总能量
-85.9837
eV
原始总能量
-85.9837
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
19.6976
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_209_spg63

分解产物

Ac3Pt2 Pr

计算时间

2023-06-06 04:18:19.068420

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: agm005578331).

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 agm005578331
data_agm005578331
_cell_length_a     4.10670
_cell_length_b     7.21970
_cell_length_c     19.52848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.52352
_cell_volume       555.09178
_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
  Ac1 Ac 0.94344 0.88689 0.40323 1.00000
  Ac2 Ac 0.05656 0.11311 0.90323 1.00000
  Ac3 Ac 0.94344 0.88689 0.09677 1.00000
  Ac4 Ac 0.05656 0.11311 0.59677 1.00000
  Ac5 Ac 0.68407 0.36814 0.25000 1.00000
  Ac6 Ac 0.31593 0.63186 0.75000 1.00000
  Pr1 Pr 0.66953 0.33905 0.44637 1.00000
  Pr2 Pr 0.33047 0.66095 0.94637 1.00000
  Pr3 Pr 0.66953 0.33905 0.05363 1.00000
  Pr4 Pr 0.33047 0.66095 0.55363 1.00000
  Pr5 Pr 0.41044 0.82088 0.25000 1.00000
  Pr6 Pr 0.58956 0.17912 0.75000 1.00000
  Pt1 Pt 0.72188 0.44377 0.86832 1.00000
  Pt2 Pt 0.27812 0.55623 0.36832 1.00000
  Pt3 Pt 0.72188 0.44377 0.63168 1.00000
  Pt4 Pt 0.27812 0.55623 0.13168 1.00000
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