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Er2Th5Sc4

Alexandria ALEX

Alex-ID: agm005643568 · Space group: C2/m (#12)

Basic Information

Formula
Er2Th5Sc4
Alex-ID
agm005643568
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.91
ų
Cell a
3.4134
Å
Cell b
11.6771
Å
Cell c
14.3270
Å
α angle
142.75
°
β angle
69.10
°
γ angle
106.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Th5Sc4
Er
2.00 · 18.2%
Th
5.00 · 45.5%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
0.0521
eV/atom
Corrected total energy
-70.9912
eV
Raw total energy
-70.9912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
16.8462
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_526_spg12

Decomposition

Er2Th Th Sc

Computed at

2023-06-24 08:50:10.107142

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: agm005643568).

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 agm005643568
data_agm005643568
_cell_length_a     3.41343
_cell_length_b     11.67707
_cell_length_c     14.32700
_cell_angle_alpha  142.74638
_cell_angle_beta   69.10180
_cell_angle_gamma  106.97501
_cell_volume       322.91333
_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 0.20208 0.79373 0.39514 1.00000
  Er2 Er 0.79792 0.20627 0.60486 1.00000
  Th1 Th 0.15110 0.31468 0.10862 1.00000
  Th2 Th 0.33732 0.13171 0.19441 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.66268 0.86829 0.80559 1.00000
  Th5 Th 0.84890 0.68532 0.89138 1.00000
  Sc1 Sc 0.40635 0.59897 0.46351 1.00000
  Sc2 Sc 0.45202 0.05896 0.73829 1.00000
  Sc3 Sc 0.59365 0.40103 0.53649 1.00000
  Sc4 Sc 0.54798 0.94104 0.26171 1.00000
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