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Ba4Er2(FeO4)3

Alexandria ALEX

Alex-ID: agm010761316 · Space group: C2 (#5)

Basic Information

Formula
Ba4Er2(FeO4)3
Alex-ID
agm010761316
Elements
4
Sites
21
Space group
C2 (#5)
Crystal system
monoclinic
Volume
314.11
ų
Cell a
3.9219
Å
Cell b
3.9219
Å
Cell c
20.6368
Å
α angle
84.13
°
β angle
84.13
°
γ angle
89.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Er2(FeO4)3
Ba
4.00 · 19.0%
Er
2.00 · 9.5%
Fe
3.00 · 14.3%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1737
eV/atom
Formation energy
-2.6673
eV/atom
Corrected total energy
-157.7170
eV
Raw total energy
-141.0905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9271
Total magnetisation
11.0428
μB

Additional Information

Prototype ID

A2B3C4D12_45_spg5

Decomposition

BaErFeO4 Ba8Fe8O21 Ba6Er2Fe4O15 BaO4

Computed at

2024-05-03 03:36:28.867446

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: agm010761316).

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 agm010761316
data_agm010761316
_cell_length_a     3.92192
_cell_length_b     3.92192
_cell_length_c     20.63682
_cell_angle_alpha  84.13329
_cell_angle_beta   84.13329
_cell_angle_gamma  89.26980
_cell_volume       314.10737
_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 0.86410 0.71255 0.42665 1.00000
  Ba2 Ba 0.18052 0.02668 0.77639 1.00000
  Ba3 Ba 0.97332 0.81948 0.22361 1.00000
  Ba4 Ba 0.28745 0.13590 0.57335 1.00000
  Er1 Er 0.61494 0.39702 0.08356 1.00000
  Er2 Er 0.60298 0.38506 0.91644 1.00000
  Fe1 Fe 0.07840 0.92160 0.00000 1.00000
  Fe2 Fe 0.41090 0.25946 0.33821 1.00000
  Fe3 Fe 0.74054 0.58910 0.66179 1.00000
  O1 O 0.13435 0.40584 0.01206 1.00000
  O2 O 0.41877 0.76671 0.32458 1.00000
  O3 O 0.73330 0.08182 0.67545 1.00000
  O4 O 0.59416 0.86565 0.98794 1.00000
  O5 O 0.91818 0.26670 0.32455 1.00000
  O6 O 0.23329 0.58123 0.67542 1.00000
  O7 O 0.48108 0.34229 0.18347 1.00000
  O8 O 0.79174 0.64013 0.56537 1.00000
  O9 O 0.12442 0.07270 0.90786 1.00000
  O10 O 0.92730 0.87558 0.09214 1.00000
  O11 O 0.35987 0.20826 0.43463 1.00000
  O12 O 0.65771 0.51892 0.81653 1.00000
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