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YErTm6

Alexandria ALEX

Alex-ID: agm019783979 · 空间群: P1 (#1)

基础信息

化学式
YErTm6
Alex-ID
agm019783979
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
491.00
ų
晶胞参数 a
6.5973
Å
晶胞参数 b
7.1507
Å
晶胞参数 c
10.9625
Å
α 角
80.62
°
β 角
85.89
°
γ 角
74.30
°

组成

元素组成(原子分数)
组成信息
化学式
YErTm6
Y
2.00 · 12.5%
Er
2.00 · 12.5%
Tm
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
-0.0021
eV/atom
校正后总能量
-75.7432
eV
原始总能量
-75.7432
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
26.9737
总磁矩
0.0006
μB

其他信息

原型 ID

ABC6_1533_spg1

分解产物

ErTm5 Y5Tm YTm2

计算时间

2024-12-04 17:53:32

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: agm019783979).

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 agm019783979
data_agm019783979
_cell_length_a     6.59728
_cell_length_b     7.15070
_cell_length_c     10.96254
_cell_angle_alpha  80.61687
_cell_angle_beta   85.88991
_cell_angle_gamma  74.29971
_cell_volume       490.99641
_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 0.97846 0.56259 0.02134 1.00000
  Y2 Y 0.97865 0.06231 0.02137 1.00000
  Er1 Er 0.51812 0.43836 0.97838 1.00000
  Er2 Er 0.02099 0.43745 0.47933 1.00000
  Tm1 Tm 0.77037 0.18772 0.72831 1.00000
  Tm2 Tm 0.77016 0.68799 0.72828 1.00000
  Tm3 Tm 0.27335 0.18631 0.23102 1.00000
  Tm4 Tm 0.27314 0.68662 0.23096 1.00000
  Tm5 Tm 0.72941 0.31195 0.27236 1.00000
  Tm6 Tm 0.22959 0.31280 0.76874 1.00000
  Tm7 Tm 0.72920 0.81229 0.27222 1.00000
  Tm8 Tm 0.22935 0.81312 0.76865 1.00000
  Tm9 Tm 0.02106 0.93747 0.47926 1.00000
  Tm10 Tm 0.51822 0.93835 0.97828 1.00000
  Tm11 Tm 0.48008 0.06217 0.52077 1.00000
  Tm12 Tm 0.47985 0.56250 0.52072 1.00000
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