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AcPr2YTl2

Alexandria ALEX

Alex-ID: agm004738136 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式
AcPr2YTl2
Alex-ID
agm004738136
元素数
4
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
410.78
ų
晶胞参数 a
4.9288
Å
晶胞参数 b
8.6125
Å
晶胞参数 c
9.6771
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
AcPr2YTl2
Ac
2.00 · 16.7%
Pr
4.00 · 33.3%
Y
2.00 · 16.7%
Tl
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0278
eV/atom
形成能
-0.2643
eV/atom
校正后总能量
-52.9154
eV
原始总能量
-52.9154
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0148
eV
费米能级态密度
10.2623
总磁矩
3.9363
μB

其他信息

原型 ID

ABC2D2_288_spg26

分解产物

Pr5Tl3 Pr2Y3Tl4 Ac Pr

计算时间

2022-07-12 06:31:07.075326

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: agm004738136).

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 agm004738136
data_agm004738136
_cell_length_a     4.92877
_cell_length_b     8.61246
_cell_length_c     9.67707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       410.78039
_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 0.00000 0.98251 0.41770 1.00000
  Ac2 Ac 0.00000 0.48251 0.58230 1.00000
  Pr1 Pr 0.50000 0.03406 0.08022 1.00000
  Pr2 Pr 0.00000 0.36584 0.17432 1.00000
  Pr3 Pr 0.50000 0.53406 0.91978 1.00000
  Pr4 Pr 0.00000 0.86584 0.82568 1.00000
  Y1 Y 0.50000 0.14844 0.68791 1.00000
  Y2 Y 0.50000 0.64844 0.31209 1.00000
  Tl1 Tl 0.00000 0.24152 0.87003 1.00000
  Tl2 Tl 0.50000 0.27322 0.37782 1.00000
  Tl3 Tl 0.00000 0.74152 0.12997 1.00000
  Tl4 Tl 0.50000 0.77322 0.62218 1.00000
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