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Ba2CaEr3(FeO5)2

Alexandria ALEX

Alex-ID: agm010726318 · Space group: C2 (#5)

Basic Information

Formula
Ba2CaEr3(FeO5)2
Alex-ID
agm010726318
Elements
5
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
253.38
ų
Cell a
6.6530
Å
Cell b
6.6530
Å
Cell c
6.9875
Å
α angle
77.85
°
β angle
77.85
°
γ angle
116.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CaEr3(FeO5)2
Ba
2.00 · 11.1%
Ca
1.00 · 5.6%
Er
3.00 · 16.7%
Fe
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-3.1230
eV/atom
Corrected total energy
-142.2573
eV
Raw total energy
-129.7684
eV

Electronic Structure

Indirect band gap
0.0906
eV
Direct band gap
0.1043
eV
DOS at Fermi level
1.1022
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C2D3E10_29_spg5

Decomposition

Ba6Er2Fe4O15 CaFe5O6 CaO Er2O3 Fe

Computed at

2024-05-04 15:05:26.919254

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: agm010726318).

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 agm010726318
data_agm010726318
_cell_length_a     6.65303
_cell_length_b     6.65303
_cell_length_c     6.98753
_cell_angle_alpha  77.84621
_cell_angle_beta   77.84621
_cell_angle_gamma  116.60269
_cell_volume       253.37574
_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 0.00119 0.50088 0.74922 1.00000
  Ba2 Ba 0.49912 0.99881 0.25078 1.00000
  Ca1 Ca 0.54140 0.45860 0.50000 1.00000
  Er1 Er 0.04420 0.95580 0.00000 1.00000
  Er2 Er 0.95727 0.04273 0.50000 1.00000
  Er3 Er 0.45748 0.54252 0.00000 1.00000
  Fe1 Fe 0.99689 0.49932 0.24967 1.00000
  Fe2 Fe 0.50068 0.00311 0.75033 1.00000
  O1 O 0.99077 0.78516 0.35713 1.00000
  O2 O 0.45985 0.25382 0.88858 1.00000
  O3 O 0.53535 0.73952 0.63727 1.00000
  O4 O 0.02342 0.23147 0.12752 1.00000
  O5 O 0.26048 0.46465 0.36273 1.00000
  O6 O 0.76853 0.97658 0.87248 1.00000
  O7 O 0.21484 0.00923 0.64287 1.00000
  O8 O 0.74618 0.54015 0.11142 1.00000
  O9 O 0.74981 0.25019 0.50000 1.00000
  O10 O 0.25253 0.74747 0.00000 1.00000
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