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BaUCrS4

Alexandria ALEX

Alex-ID: agm005054677 · Space group: P2_1/m (#11)

Basic Information

Formula
BaUCrS4
Alex-ID
agm005054677
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
338.43
ų
Cell a
6.5135
Å
Cell b
6.3520
Å
Cell c
8.6038
Å
α angle
90.00
°
β angle
108.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaUCrS4
Ba
2.00 · 14.3%
U
2.00 · 14.3%
Cr
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-1.6968
eV/atom
Corrected total energy
-102.4429
eV
Raw total energy
-97.1352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
11.7423
Total magnetisation
12.0046
μB

Additional Information

Prototype ID

ABCD4_631_spg11

Decomposition

BaU2S5 Ba5(US4)3 U(Cr3S4)2 Cr

Computed at

2022-07-16 13:54:01.443848

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: agm005054677).

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 agm005054677
data_agm005054677
_cell_length_a     6.51346
_cell_length_b     6.35198
_cell_length_c     8.60376
_cell_angle_alpha  90.00000
_cell_angle_beta   108.05937
_cell_angle_gamma  90.00000
_cell_volume       338.43029
_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
  Ba1 Ba 0.74419 0.75000 0.94075 1.00000
  Ba2 Ba 0.25581 0.25000 0.05925 1.00000
  U1 U 0.77338 0.75000 0.44719 1.00000
  U2 U 0.22662 0.25000 0.55281 1.00000
  Cr1 Cr 0.23207 0.75000 0.32897 1.00000
  Cr2 Cr 0.76793 0.25000 0.67103 1.00000
  S1 S 0.01948 0.51021 0.71658 1.00000
  S2 S 0.98052 0.01021 0.28342 1.00000
  S3 S 0.98052 0.48979 0.28342 1.00000
  S4 S 0.01948 0.98979 0.71658 1.00000
  S5 S 0.43545 0.75000 0.15366 1.00000
  S6 S 0.56455 0.25000 0.84634 1.00000
  S7 S 0.44909 0.75000 0.58781 1.00000
  S8 S 0.55091 0.25000 0.41219 1.00000
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