Y3(ErTm4)2

Alexandria ALEX

Alex-ID: agm005604530 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Y3(ErTm4)2

Alex-ID

agm005604530

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

817.72

Å³

晶胞参数 a

14.1182

晶胞参数 b

9.4577

晶胞参数 c

18.1734

α 角

73.50

β 角

116.93

γ 角

156.10

组成

元素组成（原子分数）

组成信息

化学式

Y3(ErTm4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.1773

eV/atom

形成能

0.1676

eV/atom

校正后总能量

-124.2163

原始总能量

-124.2163

电子结构

间接带隙

0.0000

直接带隙

0.0110

费米能级态密度

36.2384

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C8_630_spg2

分解产物

ErTm5 Y5Tm Y5Er

计算时间

2023-06-16 21:23:39.142630

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: agm005604530).

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 agm005604530
data_agm005604530
_cell_length_a     14.11819
_cell_length_b     9.45772
_cell_length_c     18.17338
_cell_angle_alpha  73.49817
_cell_angle_beta   116.93068
_cell_angle_gamma  156.10064
_cell_volume       817.71812
_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 0.68807 0.72554 0.21886 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.98829 0.49079 0.72711 1.00000
  Y4 Y 0.01171 0.50921 0.27289 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Y6 Y 0.31193 0.27446 0.78114 1.00000
  Er1 Er 0.62727 0.33188 0.11690 1.00000
  Er2 Er 0.70677 0.60983 0.56715 1.00000
  Er3 Er 0.29323 0.39017 0.43285 1.00000
  Er4 Er 0.37273 0.66812 0.88310 1.00000
  Tm1 Tm 0.81005 0.98574 0.06499 1.00000
  Tm2 Tm 0.82931 0.02858 0.40719 1.00000
  Tm3 Tm 0.79435 0.81507 0.75088 1.00000
  Tm4 Tm 0.53876 0.21363 0.90208 1.00000
  Tm5 Tm 0.39473 0.77816 0.26515 1.00000
  Tm6 Tm 0.62984 0.43578 0.38213 1.00000
  Tm7 Tm 0.03741 0.70315 0.41060 1.00000
  Tm8 Tm 0.98262 0.38578 0.91579 1.00000
  Tm9 Tm 0.01738 0.61422 0.08421 1.00000
  Tm10 Tm 0.96259 0.29685 0.58940 1.00000
  Tm11 Tm 0.20565 0.18493 0.24912 1.00000
  Tm12 Tm 0.60527 0.22184 0.73485 1.00000
  Tm13 Tm 0.46124 0.78637 0.09792 1.00000
  Tm14 Tm 0.37016 0.56422 0.61787 1.00000
  Tm15 Tm 0.17069 0.97142 0.59281 1.00000
  Tm16 Tm 0.18995 0.01426 0.93501 1.00000

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