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SmGe2MoO8

Alexandria ALEX

Alex-ID: agm004886321 · Space group: I-4m2 (#119)

Basic Information

Formula
SmGe2MoO8
Alex-ID
agm004886321
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
152.31
ų
Cell a
5.8424
Å
Cell b
5.8424
Å
Cell c
5.8424
Å
α angle
106.63
°
β angle
106.63
°
γ angle
115.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmGe2MoO8
Sm
1.00 · 8.3%
Ge
2.00 · 16.7%
Mo
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1674
eV/atom
Formation energy
-2.3612
eV/atom
Corrected total energy
-92.7897
eV
Raw total energy
-83.6404
eV

Electronic Structure

Indirect band gap
1.7531
eV
Direct band gap
1.9958
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_243_spg82

Decomposition

Sm2Ge2O7 Sm2(MoO4)3 GeO2 MoO2

Computed at

2023-01-03 02:53:14.270125

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: agm004886321).

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 agm004886321
data_agm004886321
_cell_length_a     5.84243
_cell_length_b     5.84243
_cell_length_c     5.84243
_cell_angle_alpha  106.63411
_cell_angle_beta   106.63411
_cell_angle_gamma  115.30789
_cell_volume       152.31047
_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 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.75000 0.25000 0.50000 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 0.37258 0.06807 0.30451 1.00000
  O2 O 0.28976 0.45954 0.16978 1.00000
  O3 O 0.28976 0.11997 0.83022 1.00000
  O4 O 0.76356 0.06807 0.69549 1.00000
  O5 O 0.88003 0.71024 0.16978 1.00000
  O6 O 0.93193 0.23644 0.30451 1.00000
  O7 O 0.93193 0.62742 0.69549 1.00000
  O8 O 0.54046 0.71024 0.83022 1.00000
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