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Eu2Cr(BO3)2

Alexandria ALEX

Alex-ID: agm002256754 · Space group: P-1 (#2)

Basic Information

Formula
Eu2Cr(BO3)2
Alex-ID
agm002256754
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
133.12
ų
Cell a
5.2302
Å
Cell b
5.2780
Å
Cell c
6.4597
Å
α angle
115.89
°
β angle
88.51
°
γ angle
120.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu2Cr(BO3)2
Eu
2.00 · 18.2%
Cr
1.00 · 9.1%
B
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-2.8941
eV/atom
Corrected total energy
-105.1115
eV
Raw total energy
-98.8847
eV

Electronic Structure

Indirect band gap
0.1825
eV
Direct band gap
0.1863
eV
DOS at Fermi level
6.1268
Total magnetisation
18.0006
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Cr2O3 Eu2B2O5 Cr

Computed at

2019-01-10 10:19:44

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: agm002256754).

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 agm002256754
data_agm002256754
_cell_length_a     5.23020
_cell_length_b     5.27797
_cell_length_c     6.45971
_cell_angle_alpha  115.88663
_cell_angle_beta   88.50876
_cell_angle_gamma  120.85884
_cell_volume       133.11668
_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
  Eu1 Eu 0.71109 0.41998 0.18988 1.00000
  Eu2 Eu 0.28891 0.58002 0.81012 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  B1 B 0.94663 0.88239 0.74402 1.00000
  B2 B 0.05337 0.11761 0.25598 1.00000
  O1 O 0.76785 0.53314 0.64360 1.00000
  O2 O 0.18291 0.92994 0.17859 1.00000
  O3 O 0.26561 0.05936 0.76385 1.00000
  O4 O 0.81709 0.07006 0.82141 1.00000
  O5 O 0.73439 0.94064 0.23615 1.00000
  O6 O 0.23215 0.46686 0.35640 1.00000
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