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Sm3YCr4O12

Alexandria ALEX

Alex-ID: agm011682292 · Space group: Pm (#6)

Basic Information

Formula
Sm3YCr4O12
Alex-ID
agm011682292
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
234.67
ų
Cell a
7.7360
Å
Cell b
5.3842
Å
Cell c
5.6341
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3YCr4O12
Sm
3.00 · 15.0%
Y
1.00 · 5.0%
Cr
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-3.1669
eV/atom
Corrected total energy
-181.9626
eV
Raw total energy
-165.4832
eV

Electronic Structure

Indirect band gap
2.4372
eV
Direct band gap
2.4382
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB3C4D12_86_spg1

Decomposition

YCrO3 SmCrO3

Computed at

2024-04-08 00:50:19

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: agm011682292).

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 agm011682292
data_agm011682292
_cell_length_a     7.73601
_cell_length_b     5.38416
_cell_length_c     5.63408
_cell_angle_alpha  90.00540
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.66986
_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
  Sm1 Sm 0.50000 0.98430 0.93829 1.00000
  Sm2 Sm 0.00000 0.48372 0.56007 1.00000
  Sm3 Sm 0.00000 0.01656 0.06194 1.00000
  Y1 Y 0.50000 0.51840 0.43507 1.00000
  Cr1 Cr 0.25159 0.00066 0.49987 1.00000
  Cr2 Cr 0.74879 0.49943 0.99955 1.00000
  Cr3 Cr 0.74841 0.00066 0.49987 1.00000
  Cr4 Cr 0.25121 0.49943 0.99955 1.00000
  O1 O 0.19907 0.19659 0.79969 1.00000
  O2 O 0.80203 0.30132 0.29795 1.00000
  O3 O 0.69589 0.79974 0.20331 1.00000
  O4 O 0.30643 0.69525 0.69771 1.00000
  O5 O 0.30411 0.79974 0.20331 1.00000
  O6 O 0.69357 0.69525 0.69771 1.00000
  O7 O 0.80093 0.19659 0.79969 1.00000
  O8 O 0.19797 0.30132 0.29795 1.00000
  O9 O 0.50000 0.39996 0.03993 1.00000
  O10 O 0.50000 0.11082 0.53208 1.00000
  O11 O 0.00000 0.59952 0.96696 1.00000
  O12 O 0.00000 0.90076 0.46952 1.00000
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