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HoTm4Zr

Alexandria ALEX

Alex-ID: agm005776332 · Space group: R-3m (#166)

Basic Information

Formula
HoTm4Zr
Alex-ID
agm005776332
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
206.62
ų
Cell a
5.2504
Å
Cell b
5.2482
Å
Cell c
9.1746
Å
α angle
73.38
°
β angle
73.37
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm4Zr
Ho
1.00 · 16.7%
Tm
4.00 · 66.7%
Zr
1.00 · 16.7%

Energy & Stability

Energy above hull
0.7578
eV/atom
Formation energy
0.7497
eV/atom
Corrected total energy
-26.5145
eV
Raw total energy
-26.5145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.6878
Total magnetisation
0.6581
μB

Additional Information

Prototype ID

ABC4_3601_spg12

Decomposition

TmZr5 HoTm5 HoTm2

Computed at

2023-07-31 17:07:58.398513

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: agm005776332).

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 agm005776332
data_agm005776332
_cell_length_a     5.25042
_cell_length_b     5.24820
_cell_length_c     9.17463
_cell_angle_alpha  73.37594
_cell_angle_beta   73.37311
_cell_angle_gamma  59.98601
_cell_volume       206.61819
_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 0.50000 1.00000
  Tm1 Tm 0.63151 0.63145 0.10553 1.00000
  Tm2 Tm 0.36849 0.36855 0.89447 1.00000
  Tm3 Tm 0.11727 0.11781 0.64765 1.00000
  Tm4 Tm 0.88273 0.88219 0.35235 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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