Pr2SmTm12

Alexandria ALEX

Alex-ID: agm005803041 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Pr2SmTm12

Alex-ID

agm005803041

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

946.11

Å³

晶胞参数 a

6.5714

晶胞参数 b

6.5714

晶胞参数 c

24.7882

α 角

96.58

β 角

96.58

γ 角

115.20

组成

元素组成（原子分数）

组成信息

化学式

Pr2SmTm12

4.00 · 13.3%

2.00 · 6.7%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.1188

eV/atom

形成能

0.1156

eV/atom

校正后总能量

-132.4317

原始总能量

-132.4317

电子结构

间接带隙

0.0000

直接带隙

0.0083

费米能级态密度

44.9454

总磁矩

-0.0007

μB

其他信息

原型 ID

AB2C12_73_spg12

分解产物

SmTm15 Sm2Tm7 Pr

计算时间

2023-07-17 21:13:06.906135

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: agm005803041).

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 agm005803041
data_agm005803041
_cell_length_a     6.57137
_cell_length_b     6.57137
_cell_length_c     24.78816
_cell_angle_alpha  96.57915
_cell_angle_beta   96.57918
_cell_angle_gamma  115.20421
_cell_volume       946.11245
_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 0.45644 0.95644 0.27314 1.00000
  Pr2 Pr 0.95645 0.45644 0.27315 1.00000
  Pr3 Pr 0.04356 0.54356 0.72686 1.00000
  Pr4 Pr 0.54355 0.04356 0.72686 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 1.00000 0.50000 1.00000 1.00000
  Tm1 Tm 0.59750 0.59749 0.79909 1.00000
  Tm2 Tm 0.09749 0.09750 0.79909 1.00000
  Tm3 Tm 0.94225 0.94225 0.92479 1.00000
  Tm4 Tm 0.39700 0.89700 0.86410 1.00000
  Tm5 Tm 0.00104 0.00099 0.33271 1.00000
  Tm6 Tm 0.10300 0.60300 0.13590 1.00000
  Tm7 Tm 0.67774 0.17774 0.57011 1.00000
  Tm8 Tm 0.50099 0.50104 0.33271 1.00000
  Tm9 Tm 0.44225 0.44225 0.92479 1.00000
  Tm10 Tm 0.55775 0.55775 0.07521 1.00000
  Tm11 Tm 0.16543 0.16543 0.55394 1.00000
  Tm12 Tm 0.82226 0.32226 0.42989 1.00000
  Tm13 Tm 0.99901 0.99896 0.66729 1.00000
  Tm14 Tm 0.33457 0.33457 0.44606 1.00000
  Tm15 Tm 0.05775 0.05775 0.07521 1.00000
  Tm16 Tm 0.83457 0.83457 0.44606 1.00000
  Tm17 Tm 0.66543 0.66543 0.55394 1.00000
  Tm18 Tm 0.90250 0.90251 0.20091 1.00000
  Tm19 Tm 0.17769 0.67769 0.57008 1.00000
  Tm20 Tm 0.49896 0.49901 0.66729 1.00000
  Tm21 Tm 0.89699 0.39699 0.86410 1.00000
  Tm22 Tm 0.40251 0.40250 0.20091 1.00000
  Tm23 Tm 0.32231 0.82231 0.42992 1.00000
  Tm24 Tm 0.60301 0.10301 0.13590 1.00000

获取直接链接