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Sm4Tm4MgO12

Alexandria ALEX

Alex-ID: agm005286366 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Sm4Tm4MgO12
Alex-ID
agm005286366
Elements
4
Sites
21
Space group
Pm (#6)
Crystal system
monoclinic
Volume
287.61
ų
Cell a
7.5081
Å
Cell b
5.8013
Å
Cell c
6.6078
Å
α angle
92.16
°
β angle
90.00
°
γ angle
90.00
°

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
0.2644
eV/atom
Formation energy
-3.5261
eV/atom
Corrected total energy
-171.9209
eV
Raw total energy
-163.4934
eV

Electronic Structure

Indirect band gap
0.0446
eV
Direct band gap
0.0875
eV
DOS at Fermi level
1.5742
Total magnetisation
1.9888
μB

Additional Information

Prototype ID

AB4C4D12_87_spg6

Decomposition

Sm3TmO6 Tm2O3 Mg

Computed at

2023-05-08 20:01:27.562669

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: agm005286366).

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 agm005286366
data_agm005286366
_cell_length_a     7.50815
_cell_length_b     5.80131
_cell_length_c     6.60778
_cell_angle_alpha  92.16075
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.61130
_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 0.90516 0.13335 1.00000
  Sm2 Sm 0.00000 0.46132 0.43676 1.00000
  Sm3 Sm 0.50000 0.42400 0.36407 1.00000
  Sm4 Sm 0.00000 0.92469 0.08351 1.00000
  Tm1 Tm 0.22646 0.97361 0.58131 1.00000
  Tm2 Tm 0.77354 0.97361 0.58131 1.00000
  Tm3 Tm 0.21827 0.43557 0.95996 1.00000
  Tm4 Tm 0.78173 0.43557 0.95996 1.00000
  Mg1 Mg 0.50000 0.63619 0.74638 1.00000
  O1 O 0.00000 0.20839 0.83696 1.00000
  O2 O 0.73893 0.18437 0.21715 1.00000
  O3 O 0.26107 0.18437 0.21715 1.00000
  O4 O 0.69407 0.36570 0.63791 1.00000
  O5 O 0.30593 0.36570 0.63791 1.00000
  O6 O 0.50000 0.49172 0.02266 1.00000
  O7 O 0.00000 0.75638 0.65319 1.00000
  O8 O 0.21020 0.68755 0.27160 1.00000
  O9 O 0.78980 0.68755 0.27160 1.00000
  O10 O 0.29759 0.82943 0.87249 1.00000
  O11 O 0.70241 0.82943 0.87249 1.00000
  O12 O 0.50000 0.83342 0.49646 1.00000
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