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Ca2PrUS6

Alexandria ALEX

Alex-ID: agm004960084 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Ca2PrUS6
Alex-ID
agm004960084
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
268.41
ų
Cell a
7.0525
Å
Cell b
7.0525
Å
Cell c
7.4440
Å
α angle
61.72
°
β angle
61.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PrUS6
Ca
2.00 · 20.0%
Pr
1.00 · 10.0%
U
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-2.1646
eV/atom
Corrected total energy
-66.4873
eV
Raw total energy
-62.5066
eV

Electronic Structure

Indirect band gap
0.5240
eV
Direct band gap
0.5275
eV
DOS at Fermi level
0.1410
Total magnetisation
1.0029
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Pr2US5 US3 CaS

Computed at

2022-08-02 21:15:11.226480

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: agm004960084).

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 agm004960084
data_agm004960084
_cell_length_a     7.05246
_cell_length_b     7.05249
_cell_length_c     7.44403
_cell_angle_alpha  61.72257
_cell_angle_beta   61.72232
_cell_angle_gamma  59.99730
_cell_volume       268.40851
_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
  Ca1 Ca 0.52481 0.52480 0.42562 1.00000
  Ca2 Ca 0.01698 0.01698 0.94904 1.00000
  Pr1 Pr 0.81367 0.81369 0.55895 1.00000
  U1 U 0.32225 0.32224 0.03325 1.00000
  S1 S 0.58750 0.20729 0.25266 1.00000
  S2 S 0.20728 0.95255 0.25263 1.00000
  S3 S 0.95257 0.58750 0.25268 1.00000
  S4 S 0.41701 0.69752 0.76343 1.00000
  S5 S 0.69753 0.12200 0.76344 1.00000
  S6 S 0.12200 0.41703 0.76348 1.00000
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