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Sm2Ga(HO3)2

Alexandria ALEX

Alex-ID: agm004570943 · Space group: R-3m (#166)

Basic Information

Formula
Sm2Ga(HO3)2
Alex-ID
agm004570943
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
109.52
ų
Cell a
5.0313
Å
Cell b
5.0313
Å
Cell c
5.7788
Å
α angle
64.19
°
β angle
64.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ga(HO3)2
Sm
2.00 · 18.2%
Ga
1.00 · 9.1%
H
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4396
eV/atom
Formation energy
-2.2772
eV/atom
Corrected total energy
-73.7547
eV
Raw total energy
-69.5410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9528
Total magnetisation
0.5557
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

SmO2 SmHO2 Sm3Ga5O12 H2O

Computed at

2022-06-23 17:10:45.386439

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: agm004570943).

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 agm004570943
data_agm004570943
_cell_length_a     5.03133
_cell_length_b     5.03133
_cell_length_c     5.77880
_cell_angle_alpha  64.19394
_cell_angle_beta   64.19394
_cell_angle_gamma  60.00000
_cell_volume       109.51869
_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 0.77579 0.77579 0.67262 1.00000
  Sm2 Sm 0.22421 0.22421 0.32738 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.42067 0.42067 0.73799 1.00000
  H2 H 0.57933 0.57933 0.26201 1.00000
  O1 O 0.74363 0.74363 0.25987 1.00000
  O2 O 0.25286 0.74363 0.25987 1.00000
  O3 O 0.74363 0.25286 0.25987 1.00000
  O4 O 0.25637 0.74714 0.74013 1.00000
  O5 O 0.74714 0.25637 0.74013 1.00000
  O6 O 0.25637 0.25637 0.74013 1.00000
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