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ErThSc4

Alexandria ALEX

Alex-ID: agm005753363 · Space group: C2/m (#12)

Basic Information

Formula
ErThSc4
Alex-ID
agm005753363
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.94
ų
Cell a
5.6516
Å
Cell b
5.6517
Å
Cell c
10.8897
Å
α angle
61.91
°
β angle
61.90
°
γ angle
32.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErThSc4
Er
1.00 · 16.7%
Th
1.00 · 16.7%
Sc
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2098
eV/atom
Formation energy
0.2055
eV/atom
Corrected total energy
-36.0783
eV
Raw total energy
-36.0783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7254
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1192_spg12

Decomposition

Er2Th Th Sc

Computed at

2023-07-31 05:52:53.304249

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: agm005753363).

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 agm005753363
data_agm005753363
_cell_length_a     5.65161
_cell_length_b     5.65173
_cell_length_c     10.88969
_cell_angle_alpha  61.90665
_cell_angle_beta   61.90462
_cell_angle_gamma  32.75019
_cell_volume       163.94269
_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 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.65280 0.65280 0.15609 1.00000
  Sc2 Sc 0.34720 0.34720 0.84391 1.00000
  Sc3 Sc 0.15650 0.15650 0.65670 1.00000
  Sc4 Sc 0.84350 0.84350 0.34330 1.00000
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