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HoTm5Pd6

Alexandria ALEX

Alex-ID: agm006113058 · Space group: Immm (#71)

Basic Information

Formula
HoTm5Pd6
Alex-ID
agm006113058
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.72
ų
Cell a
4.9504
Å
Cell b
6.7985
Å
Cell c
8.5245
Å
α angle
113.50
°
β angle
106.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm5Pd6
Tm
5.00 · 41.7%
Ho
1.00 · 8.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.9341
eV/atom
Corrected total energy
-69.3023
eV
Raw total energy
-69.3023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.5868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TmPd HoPd

Computed at

2023-09-18 01:36:29.753180

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: agm006113058).

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 agm006113058
data_agm006113058
_cell_length_a     4.95042
_cell_length_b     6.79854
_cell_length_c     8.52447
_cell_angle_alpha  113.50090
_cell_angle_beta   106.78030
_cell_angle_gamma  90.00025
_cell_volume       249.72185
_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
  Tm1 Tm 0.66683 0.16672 0.33343 1.00000
  Tm2 Tm 0.33333 0.33328 0.66656 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.66667 0.66672 0.33344 1.00000
  Tm5 Tm 0.33317 0.83328 0.66657 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.83227 0.58126 0.66430 1.00000
  Pd2 Pd 0.83206 0.08306 0.66430 1.00000
  Pd3 Pd 0.50004 0.74764 0.00002 1.00000
  Pd4 Pd 0.49996 0.25236 0.99998 1.00000
  Pd5 Pd 0.16794 0.91694 0.33570 1.00000
  Pd6 Pd 0.16773 0.41874 0.33570 1.00000
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