Er2B4O9

Alexandria ALEX

Alex-ID: agm003239012 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Er2B4O9

Alex-ID

agm003239012

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

277.61

Å³

Cell a

6.1640

Cell b

6.4218

Cell c

7.4732

α angle

102.44

β angle

97.26

γ angle

102.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er2B4O9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0344

eV/atom

Formation energy

-3.2910

eV/atom

Corrected total energy

-259.6495

Raw total energy

-247.0083

Electronic Structure

Indirect band gap

5.7335

Direct band gap

5.7704

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C9_12_spg2

Decomposition

Er(BO2)3 ErBO3

Computed at

2021-12-15 01:26:22.956582

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: agm003239012).

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 agm003239012
data_agm003239012
_cell_length_a     6.16404
_cell_length_b     6.42178
_cell_length_c     7.47317
_cell_angle_alpha  102.43807
_cell_angle_beta   97.25591
_cell_angle_gamma  102.30388
_cell_volume       277.60590
_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 0.11438 0.32499 0.64158 1.00000
  Er2 Er 0.44955 0.91062 0.71216 1.00000
  Er3 Er 0.55045 0.08938 0.28784 1.00000
  Er4 Er 0.88562 0.67501 0.35842 1.00000
  B1 B 0.00515 0.85595 0.80897 1.00000
  B2 B 0.26823 0.66652 0.01851 1.00000
  B3 B 0.37350 0.64333 0.34968 1.00000
  B4 B 0.33892 0.31724 0.07388 1.00000
  B5 B 0.66108 0.68276 0.92612 1.00000
  B6 B 0.62650 0.35667 0.65032 1.00000
  B7 B 0.73177 0.33348 0.98149 1.00000
  B8 B 0.99485 0.14405 0.19103 1.00000
  O1 O 0.07144 0.95954 0.67531 1.00000
  O2 O 0.13843 0.71712 0.85503 1.00000
  O3 O 0.22574 0.42771 0.95801 1.00000
  O4 O 0.21810 0.59534 0.47822 1.00000
  O5 O 0.23579 0.73717 0.21141 1.00000
  O6 O 0.18924 0.13075 0.12324 1.00000
  O7 O 0.41997 0.18234 0.55340 1.00000
  O8 O 0.49561 0.20828 0.97966 1.00000
  O9 O 0.53817 0.53762 0.74701 1.00000
  O10 O 0.46183 0.46238 0.25299 1.00000
  O11 O 0.50439 0.79172 0.02034 1.00000
  O12 O 0.58003 0.81766 0.44660 1.00000
  O13 O 0.81076 0.86925 0.87676 1.00000
  O14 O 0.76421 0.26283 0.78859 1.00000
  O15 O 0.78190 0.40466 0.52178 1.00000
  O16 O 0.77426 0.57229 0.04199 1.00000
  O17 O 0.86157 0.28288 0.14497 1.00000
  O18 O 0.92856 0.04046 0.32469 1.00000

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