Navigation

HEAS Data Platform · Materials Science Database

ErIn3(BO3)4

Alexandria ALEX

Alex-ID: agm011673009 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
ErIn3(BO3)4
Alex-ID
agm011673009
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
222.51
ų
Cell a
4.9135
Å
Cell b
6.0256
Å
Cell c
7.7822
Å
α angle
105.04
°
β angle
90.04
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErIn3(BO3)4
Er
1.00 · 5.0%
In
3.00 · 15.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-2.7290
eV/atom
Corrected total energy
-153.6592
eV
Raw total energy
-145.2317
eV

Electronic Structure

Indirect band gap
3.0512
eV
Direct band gap
3.2148
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_17_spg1

Decomposition

InBO3 ErBO3

Computed at

2024-05-03 13:31:03.553176

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: agm011673009).

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 agm011673009
data_agm011673009
_cell_length_a     4.91349
_cell_length_b     6.02556
_cell_length_c     7.78223
_cell_angle_alpha  105.03947
_cell_angle_beta   90.03927
_cell_angle_gamma  90.05015
_cell_volume       222.51254
_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
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  B1 B 0.50249 0.00435 0.74481 1.00000
  B2 B 0.99729 0.50351 0.25128 1.00000
  B3 B 0.49751 0.99565 0.25519 1.00000
  B4 B 0.00271 0.49649 0.74872 1.00000
  O1 O 0.78407 0.00584 0.74505 1.00000
  O2 O 0.28032 0.49595 0.25030 1.00000
  O3 O 0.85834 0.64241 0.39420 1.00000
  O4 O 0.36336 0.14498 0.88706 1.00000
  O5 O 0.35689 0.85757 0.60869 1.00000
  O6 O 0.85699 0.36610 0.10820 1.00000
  O7 O 0.21593 0.99416 0.25495 1.00000
  O8 O 0.71967 0.50405 0.74970 1.00000
  O9 O 0.14166 0.35759 0.60580 1.00000
  O10 O 0.63664 0.85502 0.11294 1.00000
  O11 O 0.64311 0.14243 0.39131 1.00000
  O12 O 0.14301 0.63390 0.89180 1.00000
Get direct link