SmTm3(BO3)4

Alexandria ALEX

Alex-ID: agm011680985 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SmTm3(BO3)4

Alex-ID

agm011680985

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

239.43

Å³

Cell a

4.9880

Cell b

6.2533

Cell c

8.0073

α angle

106.54

β angle

90.05

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SmTm3(BO3)4

1.00 · 5.0%

3.00 · 15.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0274

eV/atom

Formation energy

-3.5343

eV/atom

Corrected total energy

-175.0315

Raw total energy

-166.6040

Electronic Structure

Indirect band gap

5.0766

Direct band gap

5.0766

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

TmBO3 SmBO3

Computed at

2024-05-09 10:20:33.669918

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: agm011680985).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011680985
data_agm011680985
_cell_length_a     4.98803
_cell_length_b     6.25331
_cell_length_c     8.00735
_cell_angle_alpha  106.54133
_cell_angle_beta   90.04749
_cell_angle_gamma  90.00346
_cell_volume       239.42645
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  B1 B 0.50097 0.00144 0.74450 1.00000
  B2 B 0.99915 0.50464 0.25256 1.00000
  B3 B 0.49903 0.99856 0.25550 1.00000
  B4 B 0.00085 0.49536 0.74744 1.00000
  O1 O 0.77840 0.00014 0.74048 1.00000
  O2 O 0.27822 0.49779 0.25035 1.00000
  O3 O 0.86159 0.64148 0.39372 1.00000
  O4 O 0.37061 0.14472 0.88550 1.00000
  O5 O 0.35556 0.85817 0.61069 1.00000
  O6 O 0.85604 0.37207 0.11226 1.00000
  O7 O 0.22160 0.99986 0.25952 1.00000
  O8 O 0.72178 0.50221 0.74965 1.00000
  O9 O 0.13841 0.35852 0.60628 1.00000
  O10 O 0.62939 0.85528 0.11450 1.00000
  O11 O 0.64444 0.14183 0.38931 1.00000
  O12 O 0.14396 0.62793 0.88774 1.00000

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