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Ho3Tm3RePd2

Alexandria ALEX

Alex-ID: agm033447379 · Space group: P-62m (#189)

Basic Information

Formula
Ho3Tm3RePd2
Alex-ID
agm033447379
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
219.23
ų
Cell a
7.4657
Å
Cell b
7.4657
Å
Cell c
4.5418
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tm3RePd2
Ho
3.00 · 33.3%
Tm
3.00 · 33.3%
Re
1.00 · 11.1%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.4599
eV/atom
Corrected total energy
-54.1231
eV
Raw total energy
-54.1231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3867
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

Ho3Pd HoTm3Pd2 TmRe2 Ho

Computed at

2024-12-04 07:11:44

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: agm033447379).

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 agm033447379
data_agm033447379
_cell_length_a     7.46575
_cell_length_b     7.46575
_cell_length_c     4.54177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       219.23123
_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 0.59725 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.59725 0.50000 1.00000
  Ho3 Ho 0.40275 0.40275 0.50000 1.00000
  Tm1 Tm 0.74720 0.74720 0.00000 1.00000
  Tm2 Tm 0.00000 0.25280 0.00000 1.00000
  Tm3 Tm 0.25280 0.00000 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.66667 0.33333 0.00000 1.00000
  Pd2 Pd 0.33333 0.66667 0.00000 1.00000
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