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Ac2PrUSe6

Alexandria ALEX

Alex-ID: agm004959080 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Ac2PrUSe6
Alex-ID
agm004959080
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
342.70
ų
Cell a
7.6896
Å
Cell b
7.6957
Å
Cell c
8.0313
Å
α angle
61.38
°
β angle
61.39
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PrUSe6
Ac
2.00 · 20.0%
Pr
1.00 · 10.0%
U
1.00 · 10.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-1.6745
eV/atom
Corrected total energy
-61.9780
eV
Raw total energy
-61.9780
eV

Electronic Structure

Indirect band gap
0.1334
eV
Direct band gap
0.1580
eV
DOS at Fermi level
8.1868
Total magnetisation
3.0294
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

AcPrSe3 U2Se3 Ac2Se3

Computed at

2022-08-02 15:07:39.580328

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: agm004959080).

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 agm004959080
data_agm004959080
_cell_length_a     7.68961
_cell_length_b     7.69574
_cell_length_c     8.03133
_cell_angle_alpha  61.38188
_cell_angle_beta   61.38774
_cell_angle_gamma  59.91556
_cell_volume       342.70339
_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 0.52286 0.52150 0.43354 1.00000
  Ac2 Ac 0.02463 0.02583 0.92654 1.00000
  Pr1 Pr 0.31536 0.31463 0.05378 1.00000
  U1 U 0.81706 0.81799 0.54558 1.00000
  Se1 Se 0.60944 0.19281 0.26010 1.00000
  Se2 Se 0.19189 0.93756 0.26015 1.00000
  Se3 Se 0.93759 0.60952 0.26092 1.00000
  Se4 Se 0.44571 0.69486 0.75865 1.00000
  Se5 Se 0.69592 0.10006 0.75829 1.00000
  Se6 Se 0.10116 0.44683 0.75765 1.00000
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