Navigation

HEAS Data Platform · Materials Science Database

AcPrOs

Alexandria ALEX

Alex-ID: agm005672774 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
AcPrOs
Alex-ID
agm005672774
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
183.84
ų
Cell a
4.0689
Å
Cell b
7.0591
Å
Cell c
7.5871
Å
α angle
117.72
°
β angle
105.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrOs
Ac
2.00 · 33.3%
Pr
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
0.0568
eV/atom
Corrected total energy
-39.9036
eV
Raw total energy
-39.9036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
7.2182
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_2010_spg71

Decomposition

Ac2PrOs PrOs2 Pr5Os2

Computed at

2023-06-18 06:50:25.897256

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: agm005672774).

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 agm005672774
data_agm005672774
_cell_length_a     4.06885
_cell_length_b     7.05911
_cell_length_c     7.58709
_cell_angle_alpha  117.72352
_cell_angle_beta   105.55381
_cell_angle_gamma  90.00000
_cell_volume       183.84009
_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
  Ac1 Ac 0.72219 0.72219 0.44437 1.00000
  Ac2 Ac 0.27781 0.27781 0.55563 1.00000
  Pr1 Pr 0.00000 0.76010 1.00000 1.00000
  Pr2 Pr 1.00000 0.23990 0.00000 1.00000
  Os1 Os 0.61076 0.11076 0.22152 1.00000
  Os2 Os 0.38924 0.88924 0.77848 1.00000
Get direct link