Ca2Sc(FeO3)3

Alexandria ALEX

Alex-ID: agm011645472 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ca2Sc(FeO3)3

Alex-ID

agm011645472

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

661.12

Å³

Cell a

7.6268

Cell b

9.2233

Cell c

10.7820

α angle

107.57

β angle

88.25

γ angle

113.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca2Sc(FeO3)3

8.00 · 13.3%

4.00 · 6.7%

12.00 · 20.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0463

eV/atom

Formation energy

-2.4942

eV/atom

Corrected total energy

-471.0432

Raw total energy

-412.9648

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0413

DOS at Fermi level

12.2152

Total magnetisation

51.9996

μB

Additional Information

Prototype ID

AB2C3D9_58_spg2

Decomposition

CaO8 CaSc2O4 Ca(FeO2)2 Sc2O3

Computed at

2024-06-24 11:31:45.553007

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: agm011645472).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011645472
data_agm011645472
_cell_length_a     7.62679
_cell_length_b     9.22327
_cell_length_c     10.78198
_cell_angle_alpha  107.56944
_cell_angle_beta   88.25404
_cell_angle_gamma  113.21538
_cell_volume       661.11963
_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 0.54801 0.14604 0.39155 1.00000
  Ca2 Ca 0.21689 0.47367 0.72481 1.00000
  Ca3 Ca 0.88072 0.80835 0.06210 1.00000
  Ca4 Ca 0.11928 0.19165 0.93790 1.00000
  Ca5 Ca 0.78311 0.52633 0.27519 1.00000
  Ca6 Ca 0.45199 0.85396 0.60845 1.00000
  Ca7 Ca 0.71135 0.48889 0.73574 1.00000
  Ca8 Ca 0.28865 0.51111 0.26426 1.00000
  Sc1 Sc 0.35946 0.81420 0.06990 1.00000
  Sc2 Sc 0.02484 0.15194 0.40426 1.00000
  Sc3 Sc 0.97516 0.84806 0.59574 1.00000
  Sc4 Sc 0.64054 0.18580 0.93010 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.66308 0.83154 0.33284 1.00000
  Fe3 Fe 0.33692 0.16846 0.66716 1.00000
  Fe4 Fe 0.50000 0.50000 0.50000 1.00000
  Fe5 Fe 0.16814 0.83629 0.83517 1.00000
  Fe6 Fe 0.83186 0.16371 0.16483 1.00000
  Fe7 Fe 0.50000 0.50000 0.00000 1.00000
  Fe8 Fe 0.16611 0.83758 0.33653 1.00000
  Fe9 Fe 0.83389 0.16242 0.66347 1.00000
  Fe10 Fe 0.66575 0.83571 0.83289 1.00000
  Fe11 Fe 0.33425 0.16429 0.16711 1.00000
  Fe12 Fe 0.00000 0.50000 0.50000 1.00000
  O1 O 0.74920 0.50121 0.95419 1.00000
  O2 O 0.41275 0.83742 0.27479 1.00000
  O3 O 0.08004 0.16131 0.60415 1.00000
  O4 O 0.46154 0.91942 0.85079 1.00000
  O5 O 0.11625 0.22324 0.17323 1.00000
  O6 O 0.79060 0.58013 0.52267 1.00000
  O7 O 0.58725 0.16258 0.72521 1.00000
  O8 O 0.25080 0.49879 0.04581 1.00000
  O9 O 0.91996 0.83869 0.39585 1.00000
  O10 O 0.88375 0.77676 0.82677 1.00000
  O11 O 0.53846 0.08058 0.14921 1.00000
  O12 O 0.20940 0.41987 0.47733 1.00000
  O13 O 0.80208 0.04173 0.97661 1.00000
  O14 O 0.48344 0.35873 0.31600 1.00000
  O15 O 0.13610 0.70118 0.65046 1.00000
  O16 O 0.38185 0.36127 0.81803 1.00000
  O17 O 0.06625 0.70428 0.15111 1.00000
  O18 O 0.72623 0.03718 0.47926 1.00000
  O19 O 0.51656 0.64127 0.68400 1.00000
  O20 O 0.19792 0.95827 0.02339 1.00000
  O21 O 0.86390 0.29882 0.34954 1.00000
  O22 O 0.93375 0.29572 0.84889 1.00000
  O23 O 0.61815 0.63873 0.18197 1.00000
  O24 O 0.27377 0.96282 0.52074 1.00000
  O25 O 0.44617 0.28032 0.03312 1.00000
  O26 O 0.09817 0.63194 0.38160 1.00000
  O27 O 0.78360 0.94954 0.69509 1.00000
  O28 O 0.90183 0.36806 0.61840 1.00000
  O29 O 0.55383 0.71968 0.96688 1.00000
  O30 O 0.21640 0.05046 0.30491 1.00000
  O31 O 0.46779 0.31496 0.56658 1.00000
  O32 O 0.14673 0.65398 0.90160 1.00000
  O33 O 0.81449 0.98684 0.23848 1.00000
  O34 O 0.85327 0.34602 0.09840 1.00000
  O35 O 0.53221 0.68504 0.43342 1.00000
  O36 O 0.18551 0.01316 0.76152 1.00000

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