Navigation

HEAS Data Platform · Materials Science Database

HoTh3Fe2

Alexandria ALEX

Alex-ID: agm034252963 · Space group: Pmc2_1 (#26)

Basic Information

Formula
HoTh3Fe2
Alex-ID
agm034252963
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
287.10
ų
Cell a
3.7086
Å
Cell b
8.6705
Å
Cell c
8.9285
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTh3Fe2
Ho
2.00 · 16.7%
Th
6.00 · 50.0%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.0083
eV/atom
Corrected total energy
-87.6416
eV
Raw total energy
-87.6416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
10.5364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1627_spg26

Decomposition

Ho2ThFe Th7Fe3 HoFe2

Computed at

2025-04-13 21:28:19

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: agm034252963).

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 agm034252963
data_agm034252963
_cell_length_a     3.70859
_cell_length_b     8.67052
_cell_length_c     8.92852
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.10046
_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 0.53068 0.42375 1.00000
  Ho2 Ho 0.50000 0.03068 0.57625 1.00000
  Th1 Th 0.00000 0.50399 0.06248 1.00000
  Th2 Th 0.00000 0.00399 0.93752 1.00000
  Th3 Th 0.50000 0.68219 0.77354 1.00000
  Th4 Th 0.50000 0.18219 0.22646 1.00000
  Th5 Th 0.00000 0.35299 0.70230 1.00000
  Th6 Th 0.00000 0.85299 0.29770 1.00000
  Fe1 Fe 0.50000 0.77342 0.08781 1.00000
  Fe2 Fe 0.50000 0.27342 0.91219 1.00000
  Fe3 Fe 0.00000 0.25733 0.41549 1.00000
  Fe4 Fe 0.00000 0.75733 0.58451 1.00000
Get direct link