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Y2ErTmSc4

Alexandria ALEX

Alex-ID: agm004855464 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Y2ErTmSc4
Alex-ID
agm004855464
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
222.23
ų
晶胞参数 a
4.8580
Å
晶胞参数 b
4.8627
Å
晶胞参数 c
10.5885
Å
α 角
62.68
°
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
Y2ErTmSc4
Y
2.00 · 25.0%
Er
1.00 · 12.5%
Tm
1.00 · 12.5%
Sc
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0618
eV/atom
形成能
0.0578
eV/atom
校正后总能量
-46.8240
eV
原始总能量
-46.8240
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
14.8034
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_443_spg123

分解产物

Er2Tm ErTm2 Y5Er Sc

计算时间

2023-01-29 02:42:02.317761

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: agm004855464).

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 agm004855464
data_agm004855464
_cell_length_a     4.85800
_cell_length_b     4.86273
_cell_length_c     10.58852
_cell_angle_alpha  62.67741
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99975
_cell_volume       222.22807
_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 0.00000 0.00000 1.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.00000 0.75019 0.74986 1.00000
  Sc2 Sc 1.00000 0.24981 0.25014 1.00000
  Sc3 Sc 0.50000 0.74966 0.25027 1.00000
  Sc4 Sc 0.50000 0.25034 0.74973 1.00000
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