Pm3Er6Tl

Alexandria ALEX

Alex-ID: agm005996551 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Pm3Er6Tl

Alex-ID

agm005996551

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

624.46

Å³

晶胞参数 a

3.4954

晶胞参数 b

12.7929

晶胞参数 c

14.2159

α 角

100.79

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

Pm3Er6Tl

6.00 · 30.0%

12.00 · 60.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.1100

eV/atom

形成能

0.0224

eV/atom

校正后总能量

-87.5434

原始总能量

-87.5434

电子结构

间接带隙

0.0000

直接带隙

0.0058

费米能级态密度

26.8472

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_705_spg11

分解产物

Pm3Er2Tl3 PmEr2 Pm2Er7

计算时间

2023-09-20 00:10:42

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: agm005996551).

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 agm005996551
data_agm005996551
_cell_length_a     3.49544
_cell_length_b     12.79292
_cell_length_c     14.21590
_cell_angle_alpha  100.78815
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       624.45569
_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
  Pm1 Pm 0.75000 0.42243 0.90265 1.00000
  Pm2 Pm 0.25000 0.57757 0.09735 1.00000
  Pm3 Pm 0.75000 0.63186 0.50606 1.00000
  Pm4 Pm 0.25000 0.36814 0.49394 1.00000
  Pm5 Pm 0.75000 0.07520 0.10061 1.00000
  Pm6 Pm 0.25000 0.92480 0.89939 1.00000
  Er1 Er 0.75000 0.48979 0.69022 1.00000
  Er2 Er 0.25000 0.51021 0.30978 1.00000
  Er3 Er 0.75000 0.80894 0.07866 1.00000
  Er4 Er 0.25000 0.19106 0.92134 1.00000
  Er5 Er 0.75000 0.34185 0.11864 1.00000
  Er6 Er 0.25000 0.65815 0.88136 1.00000
  Er7 Er 0.75000 0.75241 0.31032 1.00000
  Er8 Er 0.25000 0.24759 0.68968 1.00000
  Er9 Er 0.75000 0.11172 0.46483 1.00000
  Er10 Er 0.25000 0.88828 0.53517 1.00000
  Er11 Er 0.75000 0.77629 0.71553 1.00000
  Er12 Er 0.25000 0.22371 0.28447 1.00000
  Tl1 Tl 0.75000 0.03626 0.72045 1.00000
  Tl2 Tl 0.25000 0.96374 0.27955 1.00000

获取直接链接