Navigation

HEAS Data Platform · Materials Science Database

CaEu2Br6

Alexandria ALEX

Alex-ID: agm088142149 · Space group: Pnnm (#58)

Basic Information

Formula
CaEu2Br6
Alex-ID
agm088142149
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
687.01
ų
Cell a
7.0450
Å
Cell b
7.6335
Å
Cell c
12.7751
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEu2Br6
Ca
2.00 · 11.1%
Eu
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-2.0194
eV/atom
Corrected total energy
-101.5253
eV
Raw total energy
-101.5253
eV

Electronic Structure

Indirect band gap
1.2498
eV
Direct band gap
1.2498
eV
DOS at Fermi level
-0.0575
Total magnetisation
28.0000
μB

Additional Information

Prototype ID

AB2C6_1738_spg14

Decomposition

EuBr2 CaBr2

Computed at

2025-03-14 11:00:36

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: agm088142149).

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 agm088142149
data_agm088142149
_cell_length_a     7.04496
_cell_length_b     7.63347
_cell_length_c     12.77508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       687.01086
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Eu1 Eu 0.00000 0.50000 0.82036 1.00000
  Eu2 Eu 0.00000 0.50000 0.17964 1.00000
  Eu3 Eu 0.50000 0.00000 0.67964 1.00000
  Eu4 Eu 0.50000 0.00000 0.32036 1.00000
  Br1 Br 0.26526 0.66597 0.66114 1.00000
  Br2 Br 0.73474 0.33403 0.33886 1.00000
  Br3 Br 0.73474 0.33403 0.66114 1.00000
  Br4 Br 0.26526 0.66597 0.33886 1.00000
  Br5 Br 0.76526 0.83403 0.83886 1.00000
  Br6 Br 0.23474 0.16597 0.16114 1.00000
  Br7 Br 0.23474 0.16597 0.83886 1.00000
  Br8 Br 0.76526 0.83403 0.16114 1.00000
  Br9 Br 0.21617 0.67591 0.00000 1.00000
  Br10 Br 0.78383 0.32409 0.00000 1.00000
  Br11 Br 0.71617 0.82409 0.50000 1.00000
  Br12 Br 0.28383 0.17591 0.50000 1.00000
Get direct link