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LaPr6Tm5

Alexandria ALEX

Alex-ID: agm006117798 · 空间群: Immm (#71)

基础信息

化学式
LaPr6Tm5
Alex-ID
agm006117798
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
403.63
ų
晶胞参数 a
5.1621
Å
晶胞参数 b
10.1302
Å
晶胞参数 c
9.5868
Å
α 角
121.90
°
β 角
105.63
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
LaPr6Tm5
Pr
6.00 · 50.0%
Tm
5.00 · 41.7%
La
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0263
eV/atom
形成能
0.0237
eV/atom
校正后总能量
-55.7043
eV
原始总能量
-55.7043
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0097
eV
费米能级态密度
16.7584
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

La3Pr5 PrTm2 Pr

计算时间

2023-08-30 05:55:11.537780

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: agm006117798).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006117798
data_agm006117798
_cell_length_a     5.16206
_cell_length_b     10.13015
_cell_length_c     9.58677
_cell_angle_alpha  121.89697
_cell_angle_beta   105.62968
_cell_angle_gamma  89.98972
_cell_volume       403.63380
_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 0.83346 0.58096 0.66690 1.00000
  Pr2 Pr 0.83348 0.08594 0.66690 1.00000
  Pr3 Pr 0.49998 0.74567 0.00000 1.00000
  Pr4 Pr 0.50002 0.25433 1.00000 1.00000
  Pr5 Pr 0.16652 0.91406 0.33310 1.00000
  Pr6 Pr 0.16654 0.41904 0.33310 1.00000
  Tm1 Tm 0.66845 0.16845 0.33690 1.00000
  Tm2 Tm 0.33205 0.33205 0.66411 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.66795 0.66795 0.33589 1.00000
  Tm5 Tm 0.33155 0.83155 0.66310 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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