Pr11Er4Tm9

Alexandria ALEX

Alex-ID: agm005751668 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Pr11Er4Tm9

Alex-ID

agm005751668

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

797.89

Å³

晶胞参数 a

3.6589

晶胞参数 b

15.4034

晶胞参数 c

15.4034

α 角

113.20

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

Pr11Er4Tm9

11.00 · 45.8%

4.00 · 16.7%

9.00 · 37.5%

能量与稳定性

凸包上方能量

0.0649

eV/atom

形成能

0.0592

eV/atom

校正后总能量

-109.6972

原始总能量

-109.6972

电子结构

间接带隙

0.0000

直接带隙

0.0033

费米能级态密度

29.1949

总磁矩

-0.0013

μB

其他信息

原型 ID

A4B9C11_1_spg65

分解产物

ErTm2 ErTm5 Pr

计算时间

2023-07-11 05:37:01.909128

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: agm005751668).

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 agm005751668
data_agm005751668
_cell_length_a     3.65887
_cell_length_b     15.40337
_cell_length_c     15.40337
_cell_angle_alpha  113.20451
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       797.88946
_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 0.00000 0.59535 0.95769 1.00000
  Pr2 Pr 0.00000 0.40465 0.04231 1.00000
  Pr3 Pr 0.00000 0.95769 0.59535 1.00000
  Pr4 Pr 0.00000 0.04231 0.40465 1.00000
  Pr5 Pr 0.00000 0.63148 0.36852 1.00000
  Pr6 Pr 0.00000 0.36852 0.63148 1.00000
  Pr7 Pr 0.00000 0.83976 0.16024 1.00000
  Pr8 Pr 0.00000 0.16024 0.83976 1.00000
  Pr9 Pr 0.00000 0.00000 0.00000 1.00000
  Pr10 Pr 0.00000 0.70724 0.70724 1.00000
  Pr11 Pr 0.00000 0.29276 0.29276 1.00000
  Er1 Er 0.50000 0.55550 0.75930 1.00000
  Er2 Er 0.50000 0.44450 0.24070 1.00000
  Er3 Er 0.50000 0.75930 0.55550 1.00000
  Er4 Er 0.50000 0.24070 0.44450 1.00000
  Tm1 Tm 0.50000 0.63039 0.16643 1.00000
  Tm2 Tm 0.50000 0.36961 0.83357 1.00000
  Tm3 Tm 0.50000 0.16643 0.63039 1.00000
  Tm4 Tm 0.50000 0.83357 0.36961 1.00000
  Tm5 Tm 0.50000 0.78617 0.93091 1.00000
  Tm6 Tm 0.50000 0.21383 0.06909 1.00000
  Tm7 Tm 0.50000 0.93091 0.78617 1.00000
  Tm8 Tm 0.50000 0.06909 0.21383 1.00000
  Tm9 Tm 0.50000 0.50000 0.50000 1.00000

获取直接链接