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Ho2ScPa2Co5

Alexandria ALEX

Alex-ID: agm005143299 · Space group: P4/mbm (#127)

Basic Information

Formula
Ho2ScPa2Co5
Alex-ID
agm005143299
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
361.68
ų
Cell a
3.3925
Å
Cell b
10.3252
Å
Cell c
10.3252
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ScPa2Co5
Ho
4.00 · 20.0%
Sc
2.00 · 10.0%
Pa
4.00 · 20.0%
Co
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2468
eV/atom
Formation energy
-0.1256
eV/atom
Corrected total energy
-142.7211
eV
Raw total energy
-142.7211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3223
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

ScPaCo2 ScCo2 HoPaCo2 Ho2PaCo2

Computed at

2022-07-15 04:42:34.487113

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: agm005143299).

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 agm005143299
data_agm005143299
_cell_length_a     3.39252
_cell_length_b     10.32519
_cell_length_c     10.32519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.67540
_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 0.66872 0.16872 1.00000
  Ho2 Ho 0.00000 0.33128 0.83128 1.00000
  Ho3 Ho 0.00000 0.16872 0.33128 1.00000
  Ho4 Ho 0.00000 0.83128 0.66872 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.13975 0.63975 1.00000
  Pa2 Pa 0.00000 0.86025 0.36025 1.00000
  Pa3 Pa 0.00000 0.63975 0.86025 1.00000
  Pa4 Pa 0.00000 0.36025 0.13975 1.00000
  Co1 Co 0.50000 0.20881 0.04534 1.00000
  Co2 Co 0.50000 0.79119 0.95466 1.00000
  Co3 Co 0.50000 0.04534 0.79119 1.00000
  Co4 Co 0.50000 0.70881 0.45466 1.00000
  Co5 Co 0.50000 0.95466 0.20881 1.00000
  Co6 Co 0.50000 0.29119 0.54534 1.00000
  Co7 Co 0.50000 0.54534 0.70881 1.00000
  Co8 Co 0.50000 0.45466 0.29119 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
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