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Er2Tm8Sc3

Alexandria ALEX

Alex-ID: agm005606546 · Space group: P-1 (#2)

Basic Information

Formula
Er2Tm8Sc3
Alex-ID
agm005606546
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
378.01
ų
Cell a
5.5346
Å
Cell b
6.1419
Å
Cell c
11.5289
Å
α angle
78.69
°
β angle
100.35
°
γ angle
91.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tm8Sc3
Er
2.00 · 15.4%
Tm
8.00 · 61.5%
Sc
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
0.0724
eV/atom
Corrected total energy
-62.9512
eV
Raw total energy
-62.9512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.9604
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

A2B3C8_600_spg2

Decomposition

ErTm5 ErTm2 Sc

Computed at

2023-06-16 10:57:41.592151

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: agm005606546).

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 agm005606546
data_agm005606546
_cell_length_a     5.53458
_cell_length_b     6.14193
_cell_length_c     11.52887
_cell_angle_alpha  78.69064
_cell_angle_beta   100.35499
_cell_angle_gamma  91.39098
_cell_volume       378.00764
_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 0.75274 0.66209 0.50662 1.00000
  Er2 Er 0.24726 0.33791 0.49338 1.00000
  Tm1 Tm 0.11759 0.44530 0.16269 1.00000
  Tm2 Tm 0.88241 0.55470 0.83731 1.00000
  Tm3 Tm 0.18866 0.89542 0.33061 1.00000
  Tm4 Tm 0.81134 0.10458 0.66939 1.00000
  Tm5 Tm 0.30387 0.78411 0.65151 1.00000
  Tm6 Tm 0.35951 0.24000 0.80112 1.00000
  Tm7 Tm 0.64049 0.76000 0.19888 1.00000
  Tm8 Tm 0.69613 0.21589 0.34849 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.56528 0.26158 0.06064 1.00000
  Sc3 Sc 0.43472 0.73842 0.93936 1.00000
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