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HEAS Data Platform · Materials Science Database

Er4Th2Sc5

Alexandria ALEX

Alex-ID: agm005674264 · Space group: P-1 (#2)

Basic Information

Formula
Er4Th2Sc5
Alex-ID
agm005674264
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
311.92
ų
Cell a
3.3816
Å
Cell b
8.4006
Å
Cell c
14.9494
Å
α angle
102.17
°
β angle
131.00
°
γ angle
78.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Th2Sc5
Er
4.00 · 36.4%
Th
2.00 · 18.2%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
0.0587
eV/atom
Corrected total energy
-64.1080
eV
Raw total energy
-64.1080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_772_spg12

Decomposition

Er2Th Sc

Computed at

2023-06-22 13:57:54.825620

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: agm005674264).

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 agm005674264
data_agm005674264
_cell_length_a     3.38161
_cell_length_b     8.40060
_cell_length_c     14.94936
_cell_angle_alpha  102.17288
_cell_angle_beta   131.00467
_cell_angle_gamma  78.05804
_cell_volume       311.92105
_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 0.24186 0.19893 0.53285 1.00000
  Er2 Er 0.48200 0.74035 0.18300 1.00000
  Er3 Er 0.75814 0.80107 0.46715 1.00000
  Er4 Er 0.51800 0.25965 0.81700 1.00000
  Th1 Th 0.03545 0.64117 0.88611 1.00000
  Th2 Th 0.96455 0.35883 0.11389 1.00000
  Sc1 Sc 0.85895 0.54836 0.63317 1.00000
  Sc2 Sc 0.14105 0.45164 0.36683 1.00000
  Sc3 Sc 0.96871 0.91058 0.72928 1.00000
  Sc4 Sc 0.50000 0.00000 0.00000 1.00000
  Sc5 Sc 0.03129 0.08942 0.27072 1.00000
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