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Tm2Co(BO3)2

Alexandria ALEX

Alex-ID: agm002256751 · Space group: P-1 (#2)

Basic Information

Formula
Tm2Co(BO3)2
Alex-ID
agm002256751
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
133.68
ų
Cell a
5.3272
Å
Cell b
6.4457
Å
Cell c
5.8629
Å
α angle
124.81
°
β angle
74.51
°
γ angle
125.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Co(BO3)2
B
2.00 · 18.2%
Tm
2.00 · 18.2%
Co
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4628
eV/atom
Formation energy
-2.7923
eV/atom
Corrected total energy
-89.8863
eV
Raw total energy
-83.7986
eV

Electronic Structure

Indirect band gap
0.5380
eV
Direct band gap
0.9897
eV
DOS at Fermi level
-0.0602
Total magnetisation
2.9980
μB

Additional Information

Prototype ID

AB2C2D6_28_spg2

Decomposition

TmBO3 Co

Computed at

2019-01-10 10:12:00

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: agm002256751).

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 agm002256751
data_agm002256751
_cell_length_a     5.32719
_cell_length_b     6.44568
_cell_length_c     5.86288
_cell_angle_alpha  124.80851
_cell_angle_beta   74.51239
_cell_angle_gamma  125.64099
_cell_volume       133.68057
_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
  B1 B 0.96685 0.99657 0.68245 1.00000
  B2 B 0.03315 0.00343 0.31755 1.00000
  Tm1 Tm 0.56217 0.35748 0.15628 1.00000
  Tm2 Tm 0.43783 0.64252 0.84372 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  O1 O 0.82885 0.68365 0.57221 1.00000
  O2 O 0.24805 0.90872 0.16148 1.00000
  O3 O 0.28269 0.21221 0.81183 1.00000
  O4 O 0.75195 0.09128 0.83852 1.00000
  O5 O 0.71731 0.78779 0.18817 1.00000
  O6 O 0.17115 0.31635 0.42779 1.00000
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