Pr4Y5Mg2

Alexandria ALEX

Alex-ID: agm005671889 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Pr4Y5Mg2

Alex-ID

agm005671889

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

712.02

Å³

晶胞参数 a

3.6586

晶胞参数 b

9.0759

晶胞参数 c

21.4432

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

Pr4Y5Mg2

8.00 · 36.4%

10.00 · 45.5%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.0600

eV/atom

形成能

0.0121

eV/atom

校正后总能量

-109.0140

原始总能量

-109.0140

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

30.1082

总磁矩

-0.0003

μB

其他信息

原型 ID

A2B4C5_764_spg55

分解产物

Pr2YMg3 PrY2 Pr

计算时间

2023-06-22 03:23:20.573424

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: agm005671889).

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 agm005671889
data_agm005671889
_cell_length_a     3.65859
_cell_length_b     9.07586
_cell_length_c     21.44320
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       712.01710
_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 0.50000 0.28408 0.57567 1.00000
  Pr2 Pr 0.50000 0.71592 0.42433 1.00000
  Pr3 Pr 0.50000 0.78408 0.92433 1.00000
  Pr4 Pr 0.50000 0.21592 0.07567 1.00000
  Pr5 Pr 0.50000 0.43221 0.85305 1.00000
  Pr6 Pr 0.50000 0.56779 0.14695 1.00000
  Pr7 Pr 0.50000 0.93221 0.64695 1.00000
  Pr8 Pr 0.50000 0.06779 0.35305 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.00000 0.24993 0.22060 1.00000
  Y4 Y 0.00000 0.75007 0.77940 1.00000
  Y5 Y 0.00000 0.74993 0.27940 1.00000
  Y6 Y 0.00000 0.25007 0.72060 1.00000
  Y7 Y 0.00000 0.36995 0.43418 1.00000
  Y8 Y 0.00000 0.63005 0.56582 1.00000
  Y9 Y 0.00000 0.86995 0.06582 1.00000
  Y10 Y 0.00000 0.13005 0.93418 1.00000
  Mg1 Mg 0.50000 0.45678 0.30993 1.00000
  Mg2 Mg 0.50000 0.54322 0.69007 1.00000
  Mg3 Mg 0.50000 0.95678 0.19007 1.00000
  Mg4 Mg 0.50000 0.04322 0.80993 1.00000

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