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HoTm2ZrIr4

Alexandria ALEX

Alex-ID: agm033504040 · Space group: R-3m (#166)

Basic Information

Formula
HoTm2ZrIr4
Alex-ID
agm033504040
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.66
ų
Cell a
4.7505
Å
Cell b
4.7505
Å
Cell c
8.2117
Å
α angle
74.44
°
β angle
105.56
°
γ angle
119.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm2ZrIr4
Ho
1.00 · 12.5%
Tm
2.00 · 25.0%
Zr
1.00 · 12.5%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.8741
eV/atom
Corrected total energy
-64.5067
eV
Raw total energy
-64.5067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

HoTm2Ir3 ZrIr

Computed at

2025-01-17 15:09:04

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: agm033504040).

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 agm033504040
data_agm033504040
_cell_length_a     4.75052
_cell_length_b     4.75052
_cell_length_c     8.21165
_cell_angle_alpha  74.44443
_cell_angle_beta   105.55557
_cell_angle_gamma  119.26209
_cell_volume       153.66089
_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
  Tm1 Tm 0.74960 0.25040 0.74833 1.00000
  Tm2 Tm 0.25040 0.74960 0.25167 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.37989 0.62011 0.63915 1.00000
  Ir2 Ir 0.87069 0.12931 0.11271 1.00000
  Ir3 Ir 0.12931 0.87069 0.88729 1.00000
  Ir4 Ir 0.62011 0.37989 0.36085 1.00000
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