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Sr2Tm(BO3)2

Alexandria ALEX

Alex-ID: agm002254698 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Tm(BO3)2
Alex-ID
agm002254698
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.62
ų
Cell a
5.1302
Å
Cell b
5.3066
Å
Cell c
6.5748
Å
α angle
88.04
°
β angle
112.94
°
γ angle
118.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tm(BO3)2
Sr
2.00 · 18.2%
B
2.00 · 18.2%
Tm
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1473
eV/atom
Formation energy
-3.1894
eV/atom
Corrected total energy
-86.0375
eV
Raw total energy
-81.8237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5139
eV
DOS at Fermi level
1.8717
Total magnetisation
0.5281
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Sr3Tm(BO3)3 Sr3(BO3)2 SrB6 Tm2O3

Computed at

2018-10-22 10:38:43

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: agm002254698).

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 agm002254698
data_agm002254698
_cell_length_a     5.13018
_cell_length_b     5.30664
_cell_length_c     6.57479
_cell_angle_alpha  88.04437
_cell_angle_beta   112.94154
_cell_angle_gamma  118.91350
_cell_volume       141.61874
_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
  Sr1 Sr 0.47581 0.26995 0.68154 1.00000
  Sr2 Sr 0.52419 0.73005 0.31842 1.00000
  B1 B 0.21118 0.65712 0.76513 1.00000
  B2 B 0.78882 0.34288 0.23484 1.00000
  Tm1 Tm 0.00000 1.00000 0.99999 1.00000
  O1 O 0.12352 0.39629 0.85070 1.00000
  O2 O 0.52693 0.23127 0.29769 1.00000
  O3 O 0.99797 0.76855 0.70222 1.00000
  O4 O 0.87648 0.60372 0.14927 1.00000
  O5 O 0.00204 0.23144 0.29775 1.00000
  O6 O 0.47306 0.76872 0.70228 1.00000
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