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Pr6YEr2Tm3

Alexandria ALEX

Alex-ID: agm004633366 · 空间群: C2/m (#12)

基础信息

化学式
Pr6YEr2Tm3
Alex-ID
agm004633366
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
397.16
ų
晶胞参数 a
6.2805
Å
晶胞参数 b
6.2805
Å
晶胞参数 c
11.8112
Å
α 角
95.08
°
β 角
95.08
°
γ 角
119.98
°

组成

元素组成(原子分数)
组成信息
化学式
Pr6YEr2Tm3
Pr
6.00 · 50.0%
Y
1.00 · 8.3%
Er
2.00 · 16.7%
Tm
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0218
eV/atom
形成能
0.0165
eV/atom
校正后总能量
-57.5092
eV
原始总能量
-57.5092
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
12.2062
总磁矩
-0.0002
μB

其他信息

原型 ID

AB2C3D6_178_spg12

分解产物

Er2Tm PrY2 Pr ErTm2

计算时间

2022-06-30 23:16:27.308889

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: agm004633366).

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 agm004633366
data_agm004633366
_cell_length_a     6.28049
_cell_length_b     6.28049
_cell_length_c     11.81125
_cell_angle_alpha  95.07884
_cell_angle_beta   95.07884
_cell_angle_gamma  119.98446
_cell_volume       397.16297
_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 0.91619 0.58183 0.74887 1.00000
  Pr2 Pr 0.74957 0.74957 0.25136 1.00000
  Pr3 Pr 0.08381 0.41817 0.25113 1.00000
  Pr4 Pr 0.58183 0.91619 0.74887 1.00000
  Pr5 Pr 0.25043 0.25043 0.74864 1.00000
  Pr6 Pr 0.41817 0.08381 0.25113 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33343 0.66657 0.00000 1.00000
  Er2 Er 0.66657 0.33343 0.00000 1.00000
  Tm1 Tm 0.16676 0.83324 0.50000 1.00000
  Tm2 Tm 0.83324 0.16676 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
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