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HEAS Data Platform · Materials Science Database

ErTh4Sc3

Alexandria ALEX

Alex-ID: agm005909577 · Space group: C2/m (#12)

Basic Information

Formula
ErTh4Sc3
Alex-ID
agm005909577
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.88
ų
Cell a
6.0127
Å
Cell b
6.0343
Å
Cell c
8.4735
Å
α angle
118.71
°
β angle
118.63
°
γ angle
69.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTh4Sc3
Sc
3.00 · 37.5%
Th
4.00 · 50.0%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
0.0452
eV/atom
Corrected total energy
-52.8850
eV
Raw total energy
-52.8850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
15.1558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1303_spg12

Decomposition

Er2Th Th Sc

Computed at

2023-10-04 21:23:54.899465

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: agm005909577).

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 agm005909577
data_agm005909577
_cell_length_a     6.01266
_cell_length_b     6.03430
_cell_length_c     8.47346
_cell_angle_alpha  118.70613
_cell_angle_beta   118.62913
_cell_angle_gamma  69.61533
_cell_volume       233.87725
_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
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.87782 0.87831 0.75609 1.00000
  Sc3 Sc 0.12218 0.12169 0.24391 1.00000
  Th1 Th 0.75330 0.25333 0.50658 1.00000
  Th2 Th 0.24670 0.74667 0.49342 1.00000
  Th3 Th 0.37327 0.37362 0.74691 1.00000
  Th4 Th 0.62673 0.62638 0.25309 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
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