Navigation

HEAS Data Platform · Materials Science Database

Ac2Pr3HoSe6

Alexandria ALEX

Alex-ID: agm004639769 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pr3HoSe6
Alex-ID
agm004639769
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.50
ų
Cell a
7.4665
Å
Cell b
7.4665
Å
Cell c
7.4342
Å
α angle
99.69
°
β angle
99.69
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr3HoSe6
Ac
2.00 · 16.7%
Pr
3.00 · 25.0%
Ho
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-1.8117
eV/atom
Corrected total energy
-69.8308
eV
Raw total energy
-69.8308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0478
eV
DOS at Fermi level
5.8772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pr2Ho3Se5 Ac3PrSe4 AcPr4Se5

Computed at

2022-06-29 11:50:28.797135

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: agm004639769).

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 agm004639769
data_agm004639769
_cell_length_a     7.46646
_cell_length_b     7.46646
_cell_length_c     7.43421
_cell_angle_alpha  99.69177
_cell_angle_beta   99.69177
_cell_angle_gamma  120.11333
_cell_volume       337.50109
_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 0.33459 0.66541 0.00000 1.00000
  Ac2 Ac 0.66541 0.33459 0.00000 1.00000
  Pr1 Pr 0.17500 0.82500 0.50000 1.00000
  Pr2 Pr 0.82500 0.17500 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.91861 0.60227 0.75252 1.00000
  Se2 Se 0.77074 0.77074 0.25637 1.00000
  Se3 Se 0.08139 0.39773 0.24748 1.00000
  Se4 Se 0.60227 0.91861 0.75252 1.00000
  Se5 Se 0.22926 0.22926 0.74363 1.00000
  Se6 Se 0.39773 0.08139 0.24748 1.00000
Get direct link