Y3Tm(BO3)4

Alexandria ALEX

Alex-ID: agm011685014 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Y3Tm(BO3)4

Alex-ID

agm011685014

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

241.40

Å³

Cell a

5.0020

Cell b

6.2743

Cell c

8.0249

α angle

73.43

β angle

89.99

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y3Tm(BO3)4

3.00 · 15.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0227

eV/atom

Formation energy

-3.5228

eV/atom

Corrected total energy

-180.5243

Raw total energy

-172.0968

Electronic Structure

Indirect band gap

5.1179

Direct band gap

5.1179

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

TmBO3 YBO3

Computed at

2024-04-06 16:39:59

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: agm011685014).

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 agm011685014
data_agm011685014
_cell_length_a     5.00197
_cell_length_b     6.27430
_cell_length_c     8.02488
_cell_angle_alpha  73.43491
_cell_angle_beta   89.99150
_cell_angle_gamma  89.99995
_cell_volume       241.39881
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50033 0.00059 0.75261 1.00000
  B2 B 0.99974 0.50223 0.24882 1.00000
  B3 B 0.49967 0.99941 0.24739 1.00000
  B4 B 0.00026 0.49777 0.75118 1.00000
  O1 O 0.22242 0.99984 0.75425 1.00000
  O2 O 0.72246 0.49948 0.24980 1.00000
  O3 O 0.13925 0.36229 0.38664 1.00000
  O4 O 0.64279 0.86377 0.89058 1.00000
  O5 O 0.63658 0.13759 0.61159 1.00000
  O6 O 0.13673 0.64372 0.11051 1.00000
  O7 O 0.77758 0.00016 0.24575 1.00000
  O8 O 0.27754 0.50052 0.75020 1.00000
  O9 O 0.86075 0.63771 0.61336 1.00000
  O10 O 0.35721 0.13623 0.10942 1.00000
  O11 O 0.36342 0.86241 0.38841 1.00000
  O12 O 0.86327 0.35628 0.88949 1.00000

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