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Ho4ErTh2

Alexandria ALEX

Alex-ID: agm012106789 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ho4ErTh2
Alex-ID
agm012106789
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.49
ų
Cell a
20.0404
Å
Cell b
20.0404
Å
Cell c
20.0404
Å
α angle
10.25
°
β angle
10.25
°
γ angle
10.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4ErTh2
Ho
4.00 · 57.1%
Er
1.00 · 14.3%
Th
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
0.0399
eV/atom
Corrected total energy
-37.4422
eV
Raw total energy
-37.4422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1248_spg166

Decomposition

HoEr5 Ho2Th Er2Th

Computed at

2025-06-23 13:16:07

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: agm012106789).

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 agm012106789
data_agm012106789
_cell_length_a     20.04043
_cell_length_b     20.04043
_cell_length_c     20.04043
_cell_angle_alpha  10.25454
_cell_angle_beta   10.25454
_cell_angle_gamma  10.25454
_cell_volume       221.49033
_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 0.61991 0.61991 0.61991 1.00000
  Ho2 Ho 0.90612 0.90612 0.90612 1.00000
  Ho3 Ho 0.38009 0.38009 0.38009 1.00000
  Ho4 Ho 0.09388 0.09388 0.09388 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.80953 0.80953 0.80953 1.00000
  Th2 Th 0.19047 0.19047 0.19047 1.00000
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