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Ho2TmIr

Alexandria ALEX

Alex-ID: agm005708676 · Space group: Pnma (#62)

Basic Information

Formula
Ho2TmIr
Alex-ID
agm005708676
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
418.58
ų
Cell a
6.3570
Å
Cell b
7.1779
Å
Cell c
9.1733
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2TmIr
Ho
8.00 · 50.0%
Tm
4.00 · 25.0%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.6063
eV/atom
Corrected total energy
-99.6592
eV
Raw total energy
-99.6592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
15.1180
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_50_spg62

Decomposition

Ho3Ir HoTm2Ir

Computed at

2023-07-12 03:24:19.340311

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: agm005708676).

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 agm005708676
data_agm005708676
_cell_length_a     6.35705
_cell_length_b     7.17787
_cell_length_c     9.17335
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       418.58010
_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 0.17588 0.67828 0.06194 1.00000
  Ho2 Ho 0.32412 0.17828 0.43806 1.00000
  Ho3 Ho 0.82412 0.32172 0.56194 1.00000
  Ho4 Ho 0.67588 0.82172 0.93806 1.00000
  Ho5 Ho 0.82412 0.32172 0.93806 1.00000
  Ho6 Ho 0.67588 0.82172 0.56194 1.00000
  Ho7 Ho 0.17588 0.67828 0.43806 1.00000
  Ho8 Ho 0.32412 0.17828 0.06194 1.00000
  Tm1 Tm 0.62899 0.53423 0.25000 1.00000
  Tm2 Tm 0.87101 0.03423 0.25000 1.00000
  Tm3 Tm 0.37101 0.46577 0.75000 1.00000
  Tm4 Tm 0.12899 0.96577 0.75000 1.00000
  Ir1 Ir 0.03969 0.38538 0.25000 1.00000
  Ir2 Ir 0.46031 0.88538 0.25000 1.00000
  Ir3 Ir 0.96031 0.61462 0.75000 1.00000
  Ir4 Ir 0.53969 0.11462 0.75000 1.00000
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