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BaCe2EuO6

Alexandria ALEX

Alex-ID: agm005226203 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
BaCe2EuO6
Alex-ID
agm005226203
Elements
4
Sites
20
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
334.34
ų
Cell a
6.0912
Å
Cell b
6.2412
Å
Cell c
8.7946
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCe2EuO6
Ba
2.00 · 10.0%
Ce
4.00 · 20.0%
Eu
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.6027
eV/atom
Corrected total energy
-179.6826
eV
Raw total energy
-171.2551
eV

Electronic Structure

Indirect band gap
0.1891
eV
Direct band gap
0.1895
eV
DOS at Fermi level
33.6150
Total magnetisation
14.1819
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

BaCe2EuO6

Computed at

2023-05-08 10:59:20.060992

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: agm005226203).

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 agm005226203
data_agm005226203
_cell_length_a     6.09118
_cell_length_b     6.24119
_cell_length_c     8.79456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.33579
_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
  Ba1 Ba 0.24080 0.53327 0.00000 1.00000
  Ba2 Ba 0.75920 0.03327 0.00000 1.00000
  Ce1 Ce 0.75302 0.49590 0.74108 1.00000
  Ce2 Ce 0.24698 0.99590 0.74108 1.00000
  Ce3 Ce 0.75302 0.49590 0.25892 1.00000
  Ce4 Ce 0.24698 0.99590 0.25892 1.00000
  Eu1 Eu 0.73819 0.94559 0.50000 1.00000
  Eu2 Eu 0.26181 0.44559 0.50000 1.00000
  O1 O 0.32490 0.97448 0.00000 1.00000
  O2 O 0.87380 0.55119 0.50000 1.00000
  O3 O 0.12620 0.05119 0.50000 1.00000
  O4 O 0.67510 0.47448 0.00000 1.00000
  O5 O 0.54541 0.19990 0.67889 1.00000
  O6 O 0.05560 0.30193 0.78460 1.00000
  O7 O 0.94440 0.80193 0.21540 1.00000
  O8 O 0.45459 0.69990 0.32111 1.00000
  O9 O 0.94440 0.80193 0.78460 1.00000
  O10 O 0.45459 0.69990 0.67889 1.00000
  O11 O 0.54541 0.19990 0.32111 1.00000
  O12 O 0.05560 0.30193 0.21540 1.00000
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