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KSm3V3CrO12

Alexandria ALEX

Alex-ID: agm010520122 · Space group: P1 (#1)

Basic Information

Formula
KSm3V3CrO12
Alex-ID
agm010520122
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
237.56
ų
Cell a
5.4829
Å
Cell b
5.6165
Å
Cell c
7.7145
Å
α angle
89.98
°
β angle
89.66
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSm3V3CrO12
K
1.00 · 5.0%
Sm
3.00 · 15.0%
V
3.00 · 15.0%
Cr
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-2.9828
eV/atom
Corrected total energy
-171.4069
eV
Raw total energy
-155.9204
eV

Electronic Structure

Indirect band gap
1.1774
eV
Direct band gap
1.2181
eV
DOS at Fermi level
-0.0113
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABC3D3E12_21_spg1

Decomposition

K3SmV2O8 VCrO3 Sm2VCrO6 SmVO3 SmVO4

Computed at

2024-05-04 17:47:30.824429

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: agm010520122).

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 agm010520122
data_agm010520122
_cell_length_a     5.48294
_cell_length_b     5.61651
_cell_length_c     7.71452
_cell_angle_alpha  89.98203
_cell_angle_beta   89.65667
_cell_angle_gamma  89.85658
_cell_volume       237.56341
_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
  K1 K 0.50618 0.52728 0.24947 1.00000
  Sm1 Sm 0.98114 0.05207 0.24772 1.00000
  Sm2 Sm 0.48733 0.44494 0.75227 1.00000
  Sm3 Sm 0.00776 0.95485 0.75236 1.00000
  V1 V 0.50127 0.99512 0.50044 1.00000
  V2 V 0.99934 0.50334 0.49497 1.00000
  V3 V 0.50399 0.99511 0.00463 1.00000
  Cr1 Cr 0.99889 0.50272 0.99842 1.00000
  O1 O 0.40938 0.99462 0.23688 1.00000
  O2 O 0.04778 0.47236 0.25859 1.00000
  O3 O 0.57899 0.01319 0.75892 1.00000
  O4 O 0.90932 0.53075 0.74568 1.00000
  O5 O 0.21553 0.21437 0.94861 1.00000
  O6 O 0.28253 0.71265 0.55352 1.00000
  O7 O 0.81135 0.80268 0.46491 1.00000
  O8 O 0.72520 0.27083 0.02648 1.00000
  O9 O 0.80710 0.80657 0.03614 1.00000
  O10 O 0.72654 0.27286 0.47827 1.00000
  O11 O 0.21419 0.21752 0.55074 1.00000
  O12 O 0.28619 0.71617 0.94097 1.00000
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