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SmTiHgSbO7

Alexandria ALEX

Alex-ID: agm011236634 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
SmTiHgSbO7
Alex-ID
agm011236634
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
284.80
ų
Cell a
7.3709
Å
Cell b
7.3709
Å
Cell c
7.3709
Å
α angle
121.23
°
β angle
117.84
°
γ angle
90.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTiHgSbO7
Sm
2.00 · 9.1%
Ti
2.00 · 9.1%
Hg
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6179
eV/atom
Corrected total energy
-161.2112
eV
Raw total energy
-151.3791
eV

Electronic Structure

Indirect band gap
1.9863
eV
Direct band gap
2.2301
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

SmTiHgSbO7

Computed at

2024-05-05 04:08:55.207316

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: agm011236634).

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 agm011236634
data_agm011236634
_cell_length_a     7.37085
_cell_length_b     7.37085
_cell_length_c     7.37085
_cell_angle_alpha  121.23429
_cell_angle_beta   117.84167
_cell_angle_gamma  90.82688
_cell_volume       284.80231
_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 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 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 0.87747 0.12747 0.75000 1.00000
  O2 O 0.12253 0.87253 0.25000 1.00000
  O3 O 0.57273 0.82273 0.75000 1.00000
  O4 O 0.17442 0.42442 0.75000 1.00000
  O5 O 0.18248 0.41557 0.35787 1.00000
  O6 O 0.55769 0.82461 0.14213 1.00000
  O7 O 0.18248 0.82461 0.76692 1.00000
  O8 O 0.55769 0.41557 0.73308 1.00000
  O9 O 0.42727 0.17727 0.25000 1.00000
  O10 O 0.82558 0.57558 0.25000 1.00000
  O11 O 0.81752 0.58443 0.64213 1.00000
  O12 O 0.44231 0.17539 0.85787 1.00000
  O13 O 0.81752 0.17539 0.23308 1.00000
  O14 O 0.44231 0.58443 0.26692 1.00000
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