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Er5Th2Sc5

Alexandria ALEX

Alex-ID: agm005667186 · Space group: C2/m (#12)

Basic Information

Formula
Er5Th2Sc5
Alex-ID
agm005667186
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.75
ų
Cell a
5.4215
Å
Cell b
11.4194
Å
Cell c
6.3577
Å
α angle
92.82
°
β angle
64.76
°
γ angle
76.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Th2Sc5
Er
5.00 · 41.7%
Th
2.00 · 16.7%
Sc
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
0.0913
eV/atom
Corrected total energy
-68.2212
eV
Raw total energy
-68.2212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
22.0911
Total magnetisation
0.0045
μB

Additional Information

Prototype ID

A2B5C5_28_spg12

Decomposition

Er8Th Er2Th Sc

Computed at

2023-06-19 10:25:08.601757

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: agm005667186).

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 agm005667186
data_agm005667186
_cell_length_a     5.42150
_cell_length_b     11.41937
_cell_length_c     6.35766
_cell_angle_alpha  92.82295
_cell_angle_beta   64.76224
_cell_angle_gamma  76.26794
_cell_volume       340.74769
_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 0.67914 0.28320 0.35851 1.00000
  Er2 Er 0.01561 0.24267 0.72610 1.00000
  Er3 Er 0.98439 0.75733 0.27390 1.00000
  Er4 Er 0.32086 0.71680 0.64149 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33442 0.45651 0.87465 1.00000
  Th2 Th 0.66558 0.54349 0.12535 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.65495 0.79942 0.89069 1.00000
  Sc3 Sc 0.33056 0.96334 0.37554 1.00000
  Sc4 Sc 0.66944 0.03666 0.62446 1.00000
  Sc5 Sc 0.34505 0.20058 0.10931 1.00000
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