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SmErVSbO7

Alexandria ALEX

Alex-ID: agm011306248 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
SmErVSbO7
Alex-ID
agm011306248
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
279.81
ų
Cell a
7.3414
Å
Cell b
7.3414
Å
Cell c
7.3414
Å
α angle
120.41
°
β angle
119.57
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmErVSbO7
Sm
2.00 · 9.1%
Er
2.00 · 9.1%
V
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-3.0588
eV/atom
Corrected total energy
-181.7630
eV
Raw total energy
-168.5669
eV

Electronic Structure

Indirect band gap
1.0891
eV
Direct band gap
1.3907
eV
DOS at Fermi level
-0.0051
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Sm3ErV4O16 Sm3Sb5O12 Er3Sb5O12 Er2O3

Computed at

2025-02-28 04:20:21

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: agm011306248).

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 agm011306248
data_agm011306248
_cell_length_a     7.34139
_cell_length_b     7.34139
_cell_length_c     7.34139
_cell_angle_alpha  120.40774
_cell_angle_beta   119.57000
_cell_angle_gamma  90.02081
_cell_volume       279.81059
_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 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  O1 O 0.13005 0.88005 0.25000 1.00000
  O2 O 0.86995 0.11995 0.75000 1.00000
  O3 O 0.17057 0.42057 0.75000 1.00000
  O4 O 0.59149 0.84149 0.75000 1.00000
  O5 O 0.58687 0.82931 0.16771 1.00000
  O6 O 0.16160 0.41916 0.33229 1.00000
  O7 O 0.58687 0.41916 0.75756 1.00000
  O8 O 0.16160 0.82931 0.74244 1.00000
  O9 O 0.82943 0.57943 0.25000 1.00000
  O10 O 0.40851 0.15851 0.25000 1.00000
  O11 O 0.41313 0.17069 0.83229 1.00000
  O12 O 0.83840 0.58084 0.66771 1.00000
  O13 O 0.41313 0.58084 0.24244 1.00000
  O14 O 0.83840 0.17069 0.25756 1.00000
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