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HoEr2Th3

Alexandria ALEX

Alex-ID: agm015915420 · Space group: C2/m (#12)

Basic Information

Formula
HoEr2Th3
Alex-ID
agm015915420
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.27
ų
Cell a
9.3878
Å
Cell b
9.3878
Å
Cell c
10.0742
Å
α angle
57.56
°
β angle
122.44
°
γ angle
148.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr2Th3
Ho
2.00 · 16.7%
Er
4.00 · 33.3%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
0.0556
eV/atom
Corrected total energy
-71.2758
eV
Raw total energy
-71.2758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
20.6713
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_5113_spg12

Decomposition

HoErTh2 Er2Th Th

Computed at

2025-04-14 01:43:11

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: agm015915420).

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 agm015915420
data_agm015915420
_cell_length_a     9.38779
_cell_length_b     9.38779
_cell_length_c     10.07419
_cell_angle_alpha  57.56383
_cell_angle_beta   122.43617
_cell_angle_gamma  148.96424
_cell_volume       380.27258
_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
  Ho1 Ho 0.58352 0.41648 0.45878 1.00000
  Ho2 Ho 0.41648 0.58352 0.54122 1.00000
  Er1 Er 0.08329 0.91671 0.20755 1.00000
  Er2 Er 0.91671 0.08329 0.79245 1.00000
  Er3 Er 0.24998 0.75002 0.12524 1.00000
  Er4 Er 0.75002 0.24998 0.87476 1.00000
  Th1 Th 0.91665 0.08335 0.29091 1.00000
  Th2 Th 0.08335 0.91665 0.70909 1.00000
  Th3 Th 0.41643 0.58357 0.04188 1.00000
  Th4 Th 0.58357 0.41643 0.95812 1.00000
  Th5 Th 0.25008 0.74992 0.62458 1.00000
  Th6 Th 0.74992 0.25008 0.37542 1.00000
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