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PrHo6In5

Alexandria ALEX

Alex-ID: agm006134397 · Space group: Immm (#71)

Basic Information

Formula
PrHo6In5
Alex-ID
agm006134397
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
330.04
ų
Cell a
5.0009
Å
Cell b
8.7267
Å
Cell c
9.0821
Å
α angle
118.71
°
β angle
105.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo6In5
Pr
1.00 · 8.3%
Ho
6.00 · 50.0%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.3581
eV/atom
Corrected total energy
-50.4002
eV
Raw total energy
-50.4002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
11.7115
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Ho5In3 PrHoIn2

Computed at

2023-08-28 08:30:10.503511

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: agm006134397).

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 agm006134397
data_agm006134397
_cell_length_a     5.00091
_cell_length_b     8.72670
_cell_length_c     9.08208
_cell_angle_alpha  118.71393
_cell_angle_beta   105.98107
_cell_angle_gamma  89.99976
_cell_volume       330.04281
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.83007 0.56513 0.66015 1.00000
  Ho2 Ho 0.83008 0.09502 0.66015 1.00000
  Ho3 Ho 0.50001 0.72438 0.00000 1.00000
  Ho4 Ho 0.49999 0.27562 1.00000 1.00000
  Ho5 Ho 0.16992 0.90498 0.33985 1.00000
  Ho6 Ho 0.16993 0.43487 0.33985 1.00000
  In1 In 0.65376 0.15376 0.30751 1.00000
  In2 In 0.32080 0.32080 0.64159 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.67920 0.67920 0.35841 1.00000
  In5 In 0.34624 0.84624 0.69249 1.00000
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