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HoEr3Th2

Alexandria ALEX

Alex-ID: agm020014696 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
HoEr3Th2
Alex-ID
agm020014696
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
187.64
ų
Cell a
7.9177
Å
Cell b
7.9177
Å
Cell c
4.9928
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr3Th2
Ho
1.00 · 16.7%
Er
3.00 · 50.0%
Th
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
0.0370
eV/atom
Corrected total energy
-32.8896
eV
Raw total energy
-32.8896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
8.9873
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_2231_spg65

Decomposition

Ho2Th Er2Th

Computed at

2025-04-14 01:30:32

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: agm020014696).

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 agm020014696
data_agm020014696
_cell_length_a     7.91770
_cell_length_b     7.91770
_cell_length_c     4.99278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16698
_cell_volume       187.63695
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.33167 0.66833 0.50000 1.00000
  Er3 Er 0.66833 0.33167 0.50000 1.00000
  Th1 Th 0.83415 0.16585 0.00000 1.00000
  Th2 Th 0.16585 0.83415 0.00000 1.00000
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