Pr2MgSe4

Alexandria ALEX

Alex-ID: agm005280686 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Pr2MgSe4

Alex-ID

agm005280686

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

879.82

Å³

晶胞参数 a

6.9728

晶胞参数 b

9.8766

晶胞参数 c

13.8107

α 角

103.83

β 角

105.89

γ 角

93.61

组成

元素组成（原子分数）

组成信息

化学式

Pr2MgSe4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.1779

eV/atom

形成能

-1.5381

eV/atom

校正后总能量

-143.5658

原始总能量

-143.5658

电子结构

间接带隙

1.7703

直接带隙

1.7985

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_2449_spg2

分解产物

Pr2Se3 MgSe

计算时间

2023-05-11 22:52:19.919371

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: agm005280686).

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 agm005280686
data_agm005280686
_cell_length_a     6.97278
_cell_length_b     9.87655
_cell_length_c     13.81070
_cell_angle_alpha  103.83024
_cell_angle_beta   105.88590
_cell_angle_gamma  93.60980
_cell_volume       879.82298
_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 0.91555 0.33058 0.66336 1.00000
  Pr2 Pr 0.08445 0.66942 0.33664 1.00000
  Pr3 Pr 0.75146 0.12061 0.98432 1.00000
  Pr4 Pr 0.24854 0.87939 0.01568 1.00000
  Pr5 Pr 0.52678 0.34016 0.27039 1.00000
  Pr6 Pr 0.47322 0.65984 0.72961 1.00000
  Pr7 Pr 0.62691 0.95392 0.36976 1.00000
  Pr8 Pr 0.37309 0.04608 0.63024 1.00000
  Mg1 Mg 0.97515 0.83465 0.70265 1.00000
  Mg2 Mg 0.02485 0.16535 0.29735 1.00000
  Mg3 Mg 0.75891 0.53069 0.99944 1.00000
  Mg4 Mg 0.24109 0.46931 0.00056 1.00000
  Se1 Se 0.89430 0.32963 0.88072 1.00000
  Se2 Se 0.10570 0.67037 0.11928 1.00000
  Se3 Se 0.85191 0.85282 0.87155 1.00000
  Se4 Se 0.14809 0.14718 0.12845 1.00000
  Se5 Se 0.80646 0.24574 0.43276 1.00000
  Se6 Se 0.19354 0.75426 0.56724 1.00000
  Se7 Se 0.66789 0.65797 0.32431 1.00000
  Se8 Se 0.33211 0.34203 0.67569 1.00000
  Se9 Se 0.77464 0.01592 0.60730 1.00000
  Se10 Se 0.22536 0.98408 0.39270 1.00000
  Se11 Se 0.77592 0.58252 0.63092 1.00000
  Se12 Se 0.22408 0.41748 0.36908 1.00000
  Se13 Se 0.64937 0.03130 0.17094 1.00000
  Se14 Se 0.35063 0.96870 0.82906 1.00000
  Se15 Se 0.56300 0.36183 0.06849 1.00000
  Se16 Se 0.43700 0.63817 0.93151 1.00000

获取直接链接