Pr7TmSn4

Alexandria ALEX

Alex-ID: agm003666449 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pr7TmSn4

Alex-ID

agm003666449

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

391.12

Å³

晶胞参数 a

5.9282

晶胞参数 b

9.6745

晶胞参数 c

7.7754

α 角

79.11

β 角

67.59

γ 角

72.16

组成

元素组成（原子分数）

组成信息

化学式

Pr7TmSn4

7.00 · 58.3%

1.00 · 8.3%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.3040

eV/atom

形成能

-0.3053

eV/atom

校正后总能量

-57.6335

原始总能量

-57.6335

电子结构

间接带隙

0.0000

直接带隙

0.0036

费米能级态密度

10.3164

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C7_87_spg12

分解产物

Pr3Tm2Sn3 Pr5Sn3 Pr

计算时间

2022-04-27 17:33:24.570338

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: agm003666449).

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 agm003666449
data_agm003666449
_cell_length_a     5.92823
_cell_length_b     9.67446
_cell_length_c     7.77539
_cell_angle_alpha  79.11475
_cell_angle_beta   67.59088
_cell_angle_gamma  72.15847
_cell_volume       391.11843
_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 0.79218 0.89043 0.52521 1.00000
  Pr2 Pr 0.20782 0.10957 0.47479 1.00000
  Pr3 Pr 0.05849 0.63016 0.25285 1.00000
  Pr4 Pr 0.94151 0.36984 0.74715 1.00000
  Pr5 Pr 0.31055 0.61828 0.76061 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.68945 0.38172 0.23939 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.56159 0.23771 0.63912 1.00000
  Sn2 Sn 0.43841 0.76229 0.36088 1.00000
  Sn3 Sn 0.69743 0.67197 0.93317 1.00000
  Sn4 Sn 0.30257 0.32803 0.06683 1.00000

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