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HoThGePt

Alexandria ALEX

Alex-ID: agm005208982 · Space group: P4/nmm (#129)

Basic Information

Formula
HoThGePt
Alex-ID
agm005208982
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
211.18
ų
Cell a
4.4393
Å
Cell b
4.4393
Å
Cell c
10.7154
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoThGePt
Ho
2.00 · 25.0%
Th
2.00 · 25.0%
Ge
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3775
eV/atom
Formation energy
-0.6708
eV/atom
Corrected total energy
-50.7792
eV
Raw total energy
-50.7792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
8.3991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1536_spg129

Decomposition

Ho3(ThGe2)2 HoThPt2 ThGePt

Computed at

2022-07-10 12:13:00.422744

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: agm005208982).

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 agm005208982
data_agm005208982
_cell_length_a     4.43934
_cell_length_b     4.43934
_cell_length_c     10.71538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.17637
_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 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.84220 1.00000
  Th2 Th 0.50000 0.00000 0.15780 1.00000
  Ge1 Ge 0.50000 0.00000 0.89041 1.00000
  Ge2 Ge 0.00000 0.50000 0.10959 1.00000
  Pt1 Pt 0.00000 0.50000 0.33817 1.00000
  Pt2 Pt 0.50000 0.00000 0.66183 1.00000
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