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ErTm2Al3

Alexandria ALEX

Alex-ID: agm017116765 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
ErTm2Al3
Alex-ID
agm017116765
Elements
3
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
543.76
ų
Cell a
6.1969
Å
Cell b
6.1971
Å
Cell c
15.7662
Å
α angle
82.36
°
β angle
82.36
°
γ angle
65.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm2Al3
Er
4.00 · 16.7%
Tm
8.00 · 33.3%
Al
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.3974
eV/atom
Corrected total energy
-108.5067
eV
Raw total energy
-108.5067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
13.2594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2475_spg14

Decomposition

TmAl ErAl

Computed at

2025-04-15 04:25:25

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017116765).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# 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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