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Er4Tm5Sc2

Alexandria ALEX

Alex-ID: agm005643395 · Space group: C2/m (#12)

Basic Information

Formula
Er4Tm5Sc2
Alex-ID
agm005643395
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.35
ų
Cell a
4.8901
Å
Cell b
5.9791
Å
Cell c
17.2776
Å
α angle
79.99
°
β angle
135.05
°
γ angle
114.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Tm5Sc2
Er
4.00 · 36.4%
Tm
5.00 · 45.5%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
0.0392
eV/atom
Corrected total energy
-52.8411
eV
Raw total energy
-52.8411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_950_spg12

Decomposition

Er2Tm ErTm2 Sc

Computed at

2023-06-24 08:38:11.136782

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: agm005643395).

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 agm005643395
data_agm005643395
_cell_length_a     4.89012
_cell_length_b     5.97907
_cell_length_c     17.27764
_cell_angle_alpha  79.98764
_cell_angle_beta   135.05111
_cell_angle_gamma  114.15349
_cell_volume       320.35423
_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 0.32434 0.45846 0.63806 1.00000
  Er2 Er 0.95636 0.36326 0.90991 1.00000
  Er3 Er 0.67566 0.54154 0.36194 1.00000
  Er4 Er 0.04364 0.63674 0.09009 1.00000
  Tm1 Tm 0.87097 0.09222 0.72997 1.00000
  Tm2 Tm 0.12903 0.90778 0.27003 1.00000
  Tm3 Tm 0.77847 0.81976 0.54749 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.22153 0.18024 0.45251 1.00000
  Sc1 Sc 0.41127 0.72725 0.81904 1.00000
  Sc2 Sc 0.58873 0.27275 0.18096 1.00000
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