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Sm4Tm4MgO12

Alexandria ALEX

Alex-ID: agm005279874 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sm4Tm4MgO12
Alex-ID
agm005279874
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
306.71
ų
Cell a
5.7595
Å
Cell b
6.2191
Å
Cell c
8.5810
Å
α angle
86.40
°
β angle
89.02
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Tm4MgO12
Sm
4.00 · 19.0%
Tm
4.00 · 19.0%
Mg
1.00 · 4.8%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.2340
eV/atom
Formation energy
-3.5564
eV/atom
Corrected total energy
-172.5582
eV
Raw total energy
-164.1307
eV

Electronic Structure

Indirect band gap
0.5847
eV
Direct band gap
0.6326
eV
DOS at Fermi level
-0.3882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D12_13_spg1

Decomposition

Sm3TmO6 Tm2O3 Mg

Computed at

2023-05-08 18:31:29.217078

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: agm005279874).

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 agm005279874
data_agm005279874
_cell_length_a     5.75953
_cell_length_b     6.21913
_cell_length_c     8.58104
_cell_angle_alpha  86.39724
_cell_angle_beta   89.01701
_cell_angle_gamma  89.88615
_cell_volume       306.71381
_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 0.95241 0.93776 0.76753 1.00000
  Sm2 Sm 0.46900 0.54480 0.23678 1.00000
  Sm3 Sm 0.50587 0.40975 0.71056 1.00000
  Sm4 Sm 0.01413 0.14401 0.31294 1.00000
  Tm1 Tm 0.45836 0.99539 0.00091 1.00000
  Tm2 Tm 0.50219 0.98202 0.49465 1.00000
  Tm3 Tm 0.00907 0.42332 0.97265 1.00000
  Tm4 Tm 0.99992 0.53742 0.50875 1.00000
  Mg1 Mg 0.92941 0.79326 0.13656 1.00000
  O1 O 0.65069 0.91790 0.25983 1.00000
  O2 O 0.18764 0.82005 0.41276 1.00000
  O3 O 0.24123 0.70550 0.05266 1.00000
  O4 O 0.69893 0.71110 0.59544 1.00000
  O5 O 0.74437 0.71249 0.95356 1.00000
  O6 O 0.13379 0.54625 0.74266 1.00000
  O7 O 0.87617 0.48288 0.24285 1.00000
  O8 O 0.31009 0.27150 0.11054 1.00000
  O9 O 0.32044 0.32959 0.45172 1.00000
  O10 O 0.73366 0.22013 0.88174 1.00000
  O11 O 0.79464 0.20279 0.55236 1.00000
  O12 O 0.33255 0.05170 0.75098 1.00000
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