BaCa5Al2(FeO4)4

Alexandria ALEX

Alex-ID: agm010908367 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

BaCa5Al2(FeO4)4

Alex-ID

agm010908367

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

344.62

Å³

Cell a

5.4651

Cell b

11.1717

Cell c

5.6444

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaCa5Al2(FeO4)4

1.00 · 3.6%

5.00 · 17.9%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0151

eV/atom

Formation energy

-2.7345

eV/atom

Corrected total energy

-209.1720

Raw total energy

-187.0034

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0052

DOS at Fermi level

3.3276

Total magnetisation

17.9891

μB

Additional Information

Prototype ID

AB2C4D5E16_7_spg6

Decomposition

BaAl2O4 Ca(FeO2)2 Ca11Al14O32 BaO10 CaO

Computed at

2025-03-05 09:50:52

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: agm010908367).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010908367
data_agm010908367
_cell_length_a     5.46515
_cell_length_b     11.17166
_cell_length_c     5.64440
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99680
_cell_angle_gamma  90.00000
_cell_volume       344.61784
_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 0.51370 0.50000 0.75266 1.00000
  Ca1 Ca 0.02372 0.18444 0.21919 1.00000
  Ca2 Ca 0.02372 0.81556 0.21919 1.00000
  Ca3 Ca 0.52700 0.81792 0.78344 1.00000
  Ca4 Ca 0.52700 0.18208 0.78344 1.00000
  Ca5 Ca 0.00234 0.50000 0.23837 1.00000
  Al1 Al 0.56347 0.00000 0.32980 1.00000
  Al2 Al 0.06306 0.00000 0.66994 1.00000
  Fe1 Fe 0.51509 0.32179 0.25639 1.00000
  Fe2 Fe 0.51509 0.67821 0.25639 1.00000
  Fe3 Fe 0.01639 0.67832 0.74282 1.00000
  Fe4 Fe 0.01639 0.32168 0.74282 1.00000
  O1 O 0.88943 0.00000 0.39735 1.00000
  O2 O 0.39021 0.00000 0.60340 1.00000
  O3 O 0.77388 0.33420 0.00886 1.00000
  O4 O 0.77388 0.66580 0.00886 1.00000
  O5 O 0.25662 0.66488 0.00914 1.00000
  O6 O 0.25662 0.33512 0.00914 1.00000
  O7 O 0.49579 0.13446 0.18033 1.00000
  O8 O 0.49579 0.86554 0.18033 1.00000
  O9 O 0.99419 0.86587 0.81953 1.00000
  O10 O 0.99419 0.13413 0.81953 1.00000
  O11 O 0.52150 0.50000 0.28151 1.00000
  O12 O 0.01404 0.50000 0.67643 1.00000
  O13 O 0.76676 0.29587 0.49815 1.00000
  O14 O 0.76676 0.70413 0.49815 1.00000
  O15 O 0.27041 0.70530 0.50745 1.00000
  O16 O 0.27041 0.29470 0.50745 1.00000

Get direct link