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Ho2Pa2Os3

Alexandria ALEX

Alex-ID: agm003306166 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Pa2Os3
Alex-ID
agm003306166
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.48
ų
Cell a
4.7703
Å
Cell b
7.0741
Å
Cell c
5.1617
Å
α angle
94.17
°
β angle
90.02
°
γ angle
109.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Pa2Os3
Ho
2.00 · 28.6%
Pa
2.00 · 28.6%
Os
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.2731
eV/atom
Corrected total energy
-63.7553
eV
Raw total energy
-63.7553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
5.3532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_201_spg12

Decomposition

Ho2PaOs2 PaOs

Computed at

2022-02-03 16:20:49.832985

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: agm003306166).

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 agm003306166
data_agm003306166
_cell_length_a     4.77034
_cell_length_b     7.07413
_cell_length_c     5.16166
_cell_angle_alpha  94.17326
_cell_angle_beta   90.01931
_cell_angle_gamma  109.71891
_cell_volume       163.47880
_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 0.59189 0.18361 0.80588 1.00000
  Ho2 Ho 0.40811 0.81639 0.19412 1.00000
  Pa1 Pa 0.84162 0.68322 0.66007 1.00000
  Pa2 Pa 0.15838 0.31678 0.33993 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.77682 0.55359 0.18541 1.00000
  Os3 Os 0.22318 0.44641 0.81459 1.00000
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