Navigation

HEAS Data Platform · Materials Science Database

LiEr4Be4(SiO7)2

Alexandria ALEX

Alex-ID: agm005284743 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
LiEr4Be4(SiO7)2
Alex-ID
agm005284743
Elements
5
Sites
25
Space group
Cm (#8)
Crystal system
monoclinic
Volume
270.63
ų
Cell a
7.4740
Å
Cell b
7.4740
Å
Cell c
4.8634
Å
α angle
87.01
°
β angle
87.01
°
γ angle
87.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr4Be4(SiO7)2
Li
1.00 · 4.0%
Er
4.00 · 16.0%
Be
4.00 · 16.0%
Si
2.00 · 8.0%
O
14.00 · 56.0%

Energy & Stability

Energy above hull
0.2016
eV/atom
Formation energy
-3.2909
eV/atom
Corrected total energy
-197.6029
eV
Raw total energy
-187.7708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3841
eV
DOS at Fermi level
2.0533
Total magnetisation
0.9634
μB

Additional Information

Prototype ID

AB2C4D4E14_9_spg8

Decomposition

Li2BeSiO4 Er2SiO5 BeO Er2O3 Si

Computed at

2023-05-10 06:30:55.833736

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: agm005284743).

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 agm005284743
data_agm005284743
_cell_length_a     7.47399
_cell_length_b     7.47399
_cell_length_c     4.86345
_cell_angle_alpha  87.01177
_cell_angle_beta   87.01177
_cell_angle_gamma  87.11066
_cell_volume       270.62645
_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
  Li1 Li 0.16493 0.16493 0.55800 1.00000
  Er1 Er 0.66331 0.66331 0.53784 1.00000
  Er2 Er 0.38834 0.38834 0.54227 1.00000
  Er3 Er 0.81064 0.13370 0.47529 1.00000
  Er4 Er 0.13370 0.81064 0.47529 1.00000
  Be1 Be 0.12513 0.12513 0.96803 1.00000
  Be2 Be 0.86210 0.86210 0.95794 1.00000
  Be3 Be 0.36899 0.65057 0.04425 1.00000
  Be4 Be 0.65057 0.36899 0.04425 1.00000
  Si1 Si 0.00862 0.49243 0.00983 1.00000
  Si2 Si 0.49243 0.00862 0.00983 1.00000
  O1 O 0.52076 0.52076 0.17986 1.00000
  O2 O 0.99950 0.99950 0.79290 1.00000
  O3 O 0.08416 0.08416 0.27191 1.00000
  O4 O 0.84031 0.84031 0.28641 1.00000
  O5 O 0.36064 0.66194 0.71723 1.00000
  O6 O 0.66194 0.36064 0.71723 1.00000
  O7 O 0.16349 0.57538 0.19770 1.00000
  O8 O 0.84449 0.40211 0.19966 1.00000
  O9 O 0.92367 0.66155 0.80935 1.00000
  O10 O 0.66155 0.92367 0.80935 1.00000
  O11 O 0.10136 0.34003 0.81161 1.00000
  O12 O 0.34003 0.10136 0.81161 1.00000
  O13 O 0.40211 0.84449 0.19966 1.00000
  O14 O 0.57538 0.16349 0.19770 1.00000
Get direct link