PrEr3TmTh

Alexandria ALEX

Alex-ID: agm005028107 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

PrEr3TmTh

Alex-ID

agm005028107

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

381.36

Å³

晶胞参数 a

5.0444

晶胞参数 b

7.9385

晶胞参数 c

10.6072

α 角

116.13

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

PrEr3TmTh

2.00 · 16.7%

6.00 · 50.0%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0422

eV/atom

形成能

0.0305

eV/atom

校正后总能量

-60.3673

原始总能量

-60.3673

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

18.1982

总磁矩

0.0001

μB

其他信息

原型 ID

ABCD3_404_spg11

分解产物

Er2Tm ErTm2 Er2Th Pr

计算时间

2022-07-09 16:39:19.860995

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: agm005028107).

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 agm005028107
data_agm005028107
_cell_length_a     5.04437
_cell_length_b     7.93854
_cell_length_c     10.60724
_cell_angle_alpha  116.12729
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       381.36311
_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 0.25000 0.12445 0.29240 1.00000
  Pr2 Pr 0.75000 0.87555 0.70760 1.00000
  Er1 Er 0.75000 0.86852 0.04273 1.00000
  Er2 Er 0.25000 0.13148 0.95727 1.00000
  Er3 Er 0.25000 0.62591 0.45639 1.00000
  Er4 Er 0.75000 0.37409 0.54361 1.00000
  Er5 Er 0.75000 0.38274 0.20720 1.00000
  Er6 Er 0.25000 0.61726 0.79280 1.00000
  Tm1 Tm 0.25000 0.12903 0.62777 1.00000
  Tm2 Tm 0.75000 0.87097 0.37223 1.00000
  Th1 Th 0.25000 0.61901 0.12161 1.00000
  Th2 Th 0.75000 0.38099 0.87839 1.00000

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