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Y2ErTm6Sc

Alexandria ALEX

Alex-ID: agm004977331 · 空间群: C2/c (#15)

基础信息

化学式
Y2ErTm6Sc
Alex-ID
agm004977331
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
608.95
ų
晶胞参数 a
8.5898
Å
晶胞参数 b
9.0122
Å
晶胞参数 c
9.0122
Å
α 角
119.13
°
β 角
91.11
°
γ 角
91.11
°

组成

元素组成(原子分数)
组成信息
化学式
Y2ErTm6Sc
Y
4.00 · 20.0%
Er
2.00 · 10.0%
Tm
12.00 · 60.0%
Sc
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1386
eV/atom
形成能
0.1299
eV/atom
校正后总能量
-98.7014
eV
原始总能量
-98.7014
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0140
eV
费米能级态密度
25.3022
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_695_spg15

分解产物

ErTm5 Y5Tm Sc YTm2

计算时间

2022-08-02 13:25:29.131222

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: agm004977331).

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 agm004977331
data_agm004977331
_cell_length_a     8.58976
_cell_length_b     9.01223
_cell_length_c     9.01223
_cell_angle_alpha  119.13456
_cell_angle_beta   91.10575
_cell_angle_gamma  91.10575
_cell_volume       608.95065
_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
  Y1 Y 0.44477 0.78947 0.68537 1.00000
  Y2 Y 0.05523 0.31463 0.21053 1.00000
  Y3 Y 0.55523 0.21053 0.31463 1.00000
  Y4 Y 0.94477 0.68537 0.78947 1.00000
  Er1 Er 0.25000 0.96240 0.03760 1.00000
  Er2 Er 0.75000 0.03760 0.96240 1.00000
  Tm1 Tm 0.05520 0.12094 0.78987 1.00000
  Tm2 Tm 0.44480 0.21013 0.87906 1.00000
  Tm3 Tm 0.94480 0.87906 0.21013 1.00000
  Tm4 Tm 0.55520 0.78987 0.12094 1.00000
  Tm5 Tm 0.29737 0.04391 0.46137 1.00000
  Tm6 Tm 0.20263 0.53863 0.95609 1.00000
  Tm7 Tm 0.70263 0.95609 0.53863 1.00000
  Tm8 Tm 0.79737 0.46137 0.04391 1.00000
  Tm9 Tm 0.08856 0.73255 0.46322 1.00000
  Tm10 Tm 0.41144 0.53678 0.26745 1.00000
  Tm11 Tm 0.91144 0.26745 0.53678 1.00000
  Tm12 Tm 0.58856 0.46322 0.73255 1.00000
  Sc1 Sc 0.25000 0.44224 0.55776 1.00000
  Sc2 Sc 0.75000 0.55776 0.44224 1.00000
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