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Ac3PrSe6

Alexandria ALEX

Alex-ID: agm003572046 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ac3PrSe6
Alex-ID
agm003572046
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
673.11
ų
Cell a
7.4506
Å
Cell b
8.1206
Å
Cell c
11.1272
Å
α angle
90.00
°
β angle
91.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3PrSe6
Ac
6.00 · 30.0%
Pr
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-1.9314
eV/atom
Corrected total energy
-114.7340
eV
Raw total energy
-114.7340
eV

Electronic Structure

Indirect band gap
2.2234
eV
Direct band gap
2.3339
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

AcPrSe3 Ac2Se3

Computed at

2022-04-01 17:47:48.236463

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: agm003572046).

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 agm003572046
data_agm003572046
_cell_length_a     7.45057
_cell_length_b     8.12059
_cell_length_c     11.12718
_cell_angle_alpha  90.00000
_cell_angle_beta   91.07258
_cell_angle_gamma  90.00000
_cell_volume       673.10984
_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 0.53822 0.90910 0.74785 1.00000
  Ac2 Ac 0.50000 0.50000 0.00000 1.00000
  Ac3 Ac 0.46178 0.09090 0.25215 1.00000
  Ac4 Ac 0.03822 0.59090 0.24785 1.00000
  Ac5 Ac 0.00000 0.00000 0.50000 1.00000
  Ac6 Ac 0.96178 0.40910 0.75215 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.68536 0.18520 0.91820 1.00000
  Se2 Se 0.67387 0.19079 0.58030 1.00000
  Se3 Se 0.65603 0.43354 0.25643 1.00000
  Se4 Se 0.34397 0.56646 0.74357 1.00000
  Se5 Se 0.32613 0.80921 0.41970 1.00000
  Se6 Se 0.31464 0.81480 0.08180 1.00000
  Se7 Se 0.18536 0.31480 0.41820 1.00000
  Se8 Se 0.17387 0.30921 0.08030 1.00000
  Se9 Se 0.15603 0.06646 0.75643 1.00000
  Se10 Se 0.84397 0.93354 0.24357 1.00000
  Se11 Se 0.82613 0.69079 0.91970 1.00000
  Se12 Se 0.81464 0.68520 0.58180 1.00000
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