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Er5Th2

Alexandria ALEX

Alex-ID: agm003288908 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er5Th2
Alex-ID
agm003288908
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
220.59
ų
Cell a
5.6036
Å
Cell b
5.6036
Å
Cell c
8.7331
Å
α angle
71.29
°
β angle
71.29
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Th2
Er
5.00 · 71.4%
Th
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1870
eV/atom
Formation energy
0.1724
eV/atom
Corrected total energy
-36.4523
eV
Raw total energy
-36.4523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9645
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

A2B5_6_spg166

Decomposition

Er8Th Er2Th

Computed at

2022-01-15 19:20:27.657229

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: agm003288908).

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 agm003288908
data_agm003288908
_cell_length_a     5.60360
_cell_length_b     5.60360
_cell_length_c     8.73307
_cell_angle_alpha  71.28707
_cell_angle_beta   71.28707
_cell_angle_gamma  60.00000
_cell_volume       220.58580
_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 0.07612 0.07612 0.77165 1.00000
  Er2 Er 0.77980 0.77980 0.66059 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 0.22020 0.22020 0.33941 1.00000
  Er5 Er 0.92388 0.92388 0.22835 1.00000
  Th1 Th 0.63769 0.63769 0.08692 1.00000
  Th2 Th 0.36231 0.36231 0.91308 1.00000
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