Pr3GaCo2

Alexandria ALEX

Alex-ID: agm005676350 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Pr3GaCo2

Alex-ID

agm005676350

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

578.00

Å³

晶胞参数 a

8.4957

晶胞参数 b

8.0421

晶胞参数 c

8.6553

α 角

90.00

β 角

102.20

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr3GaCo2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.1337

eV/atom

形成能

-0.1133

eV/atom

校正后总能量

-129.2349

原始总能量

-129.2348

电子结构

间接带隙

0.0000

直接带隙

0.0064

费米能级态密度

21.2445

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_59_spg14

分解产物

PrGa PrCo

计算时间

2023-08-17 13:36:01.361665

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: agm005676350).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005676350
data_agm005676350
_cell_length_a     8.49566
_cell_length_b     8.04206
_cell_length_c     8.65529
_cell_angle_alpha  90.00000
_cell_angle_beta   102.19654
_cell_angle_gamma  90.00000
_cell_volume       578.00407
_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
  Pr1 Pr 0.25551 0.97589 0.03559 1.00000
  Pr2 Pr 0.24449 0.47589 0.46441 1.00000
  Pr3 Pr 0.74449 0.02411 0.96441 1.00000
  Pr4 Pr 0.75551 0.52411 0.53559 1.00000
  Pr5 Pr 0.33670 0.53097 0.08727 1.00000
  Pr6 Pr 0.16330 0.03097 0.41273 1.00000
  Pr7 Pr 0.66330 0.46903 0.91273 1.00000
  Pr8 Pr 0.83670 0.96903 0.58727 1.00000
  Pr9 Pr 0.95326 0.68226 0.17272 1.00000
  Pr10 Pr 0.54674 0.18226 0.32728 1.00000
  Pr11 Pr 0.04674 0.31774 0.82728 1.00000
  Pr12 Pr 0.45326 0.81774 0.67272 1.00000
  Ga1 Ga 0.60989 0.79662 0.24899 1.00000
  Ga2 Ga 0.89011 0.29662 0.25101 1.00000
  Ga3 Ga 0.39011 0.20338 0.75101 1.00000
  Ga4 Ga 0.10989 0.70338 0.74899 1.00000
  Co1 Co 0.83066 0.99548 0.27134 1.00000
  Co2 Co 0.66934 0.49548 0.22866 1.00000
  Co3 Co 0.16934 0.00452 0.72866 1.00000
  Co4 Co 0.33066 0.50452 0.77134 1.00000
  Co5 Co 0.35105 0.77643 0.32332 1.00000
  Co6 Co 0.14895 0.27643 0.17668 1.00000
  Co7 Co 0.64895 0.22357 0.67668 1.00000
  Co8 Co 0.85105 0.72357 0.82332 1.00000

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