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ErTm3(BO3)4

Alexandria ALEX

Alex-ID: agm011669779 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
ErTm3(BO3)4
Alex-ID
agm011669779
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
233.56
ų
Cell a
4.9597
Å
Cell b
6.1851
Å
Cell c
7.9273
Å
α angle
106.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm3(BO3)4
Er
1.00 · 5.0%
Tm
3.00 · 15.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-3.5570
eV/atom
Corrected total energy
-175.3257
eV
Raw total energy
-166.8982
eV

Electronic Structure

Indirect band gap
5.1992
eV
Direct band gap
5.1992
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

TmBO3 ErBO3

Computed at

2024-04-06 15:39:30

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: agm011669779).

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 agm011669779
data_agm011669779
_cell_length_a     4.95966
_cell_length_b     6.18510
_cell_length_c     7.92729
_cell_angle_alpha  106.17161
_cell_angle_beta   89.99903
_cell_angle_gamma  89.99914
_cell_volume       233.55556
_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
  Er1 Er 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 0.50010 0.99969 0.25090 1.00000
  B2 B 0.99989 0.49931 0.74960 1.00000
  B3 B 0.49990 0.00031 0.74910 1.00000
  B4 B 0.00011 0.50069 0.25040 1.00000
  O1 O 0.77991 0.99986 0.25137 1.00000
  O2 O 0.27995 0.50034 0.74998 1.00000
  O3 O 0.86021 0.35965 0.60931 1.00000
  O4 O 0.36128 0.85911 0.11069 1.00000
  O5 O 0.35938 0.14037 0.39014 1.00000
  O6 O 0.85925 0.63837 0.88970 1.00000
  O7 O 0.22009 0.00014 0.74863 1.00000
  O8 O 0.72005 0.49966 0.25002 1.00000
  O9 O 0.13979 0.64035 0.39069 1.00000
  O10 O 0.63872 0.14089 0.88931 1.00000
  O11 O 0.64062 0.85963 0.60986 1.00000
  O12 O 0.14075 0.36163 0.11030 1.00000
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