ErTm2Al3

Alexandria ALEX

Alex-ID: agm017116765 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

ErTm2Al3

Alex-ID

agm017116765

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

543.76

Å³

晶胞参数 a

6.1969

晶胞参数 b

6.1971

晶胞参数 c

15.7662

α 角

82.36

β 角

82.36

γ 角

65.44

组成

元素组成（原子分数）

组成信息

化学式

ErTm2Al3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0148

eV/atom

形成能

-0.3974

eV/atom

校正后总能量

-108.5067

原始总能量

-108.5067

电子结构

间接带隙

0.0000

直接带隙

0.0152

费米能级态密度

13.2594

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2475_spg14

分解产物

TmAl ErAl

计算时间

2025-04-15 04:25:25

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: agm017116765).

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 agm017116765
data_agm017116765
_cell_length_a     6.19687
_cell_length_b     6.19711
_cell_length_c     15.76621
_cell_angle_alpha  82.35847
_cell_angle_beta   82.36176
_cell_angle_gamma  65.43848
_cell_volume       543.76094
_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
  Er1 Er 0.47096 0.16471 0.50091 1.00000
  Er2 Er 0.96752 0.66146 0.16963 1.00000
  Er3 Er 0.71504 0.40912 0.01044 1.00000
  Er4 Er 0.24892 0.94261 0.68382 1.00000
  Tm1 Tm 0.46408 0.15824 0.83539 1.00000
  Tm2 Tm 0.93705 0.63120 0.82737 1.00000
  Tm3 Tm 0.44239 0.13638 0.15933 1.00000
  Tm4 Tm 0.94822 0.64193 0.49311 1.00000
  Tm5 Tm 0.72238 0.41609 0.67555 1.00000
  Tm6 Tm 0.23851 0.93264 0.01808 1.00000
  Tm7 Tm 0.74326 0.43705 0.35217 1.00000
  Tm8 Tm 0.21862 0.91246 0.34153 1.00000
  Al1 Al 0.76776 0.89476 0.99228 1.00000
  Al2 Al 0.21565 0.46532 0.65772 1.00000
  Al3 Al 0.77155 0.90946 0.65770 1.00000
  Al4 Al 0.20069 0.46179 0.99228 1.00000
  Al5 Al 0.70405 0.96681 0.32541 1.00000
  Al6 Al 0.27300 0.39784 0.32542 1.00000
  Al7 Al 0.41498 0.66427 0.85370 1.00000
  Al8 Al 0.97019 0.10902 0.85368 1.00000
  Al9 Al 0.48173 0.60668 0.18616 1.00000
  Al10 Al 0.98557 0.11271 0.51846 1.00000
  Al11 Al 0.41896 0.67932 0.51846 1.00000
  Al12 Al 0.91278 0.17565 0.18614 1.00000

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