Ca2Er3FeNi4O15

Alexandria ALEX

Alex-ID: agm010848839 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ca2Er3FeNi4O15

Alex-ID

agm010848839

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

273.42

Å³

Cell a

5.3282

Cell b

5.3235

Cell c

11.4324

α angle

89.04

β angle

104.25

γ angle

118.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca2Er3FeNi4O15

2.00 · 8.0%

3.00 · 12.0%

1.00 · 4.0%

4.00 · 16.0%

15.00 · 60.0%

Energy & Stability

Energy above hull

0.1181

eV/atom

Formation energy

-2.1724

eV/atom

Corrected total energy

-177.9744

Raw total energy

-156.0511

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0721

DOS at Fermi level

4.1033

Total magnetisation

1.0071

μB

Additional Information

Prototype ID

AB2C3D4E15_6_spg160

Decomposition

ErO2 CaO8 Ca(FeO2)2 CaO NiO

Computed at

2024-05-31 09:01:43.899999

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: agm010848839).

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 agm010848839
data_agm010848839
_cell_length_a     5.32816
_cell_length_b     5.32352
_cell_length_c     11.43243
_cell_angle_alpha  89.04146
_cell_angle_beta   104.25332
_cell_angle_gamma  118.80195
_cell_volume       273.42306
_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 0.61061 0.28075 0.89902 1.00000
  Ca2 Ca 0.97303 0.50064 0.49574 1.00000
  Er1 Er 0.74695 0.84276 0.67612 1.00000
  Er2 Er 0.17427 0.09109 0.29979 1.00000
  Er3 Er 0.42564 0.66630 0.09991 1.00000
  Fe1 Fe 0.22195 0.62842 0.80517 1.00000
  Ni1 Ni 0.37284 0.18655 0.59826 1.00000
  Ni2 Ni 0.59119 0.79355 0.39342 1.00000
  Ni3 Ni 0.79830 0.39303 0.20073 1.00000
  Ni4 Ni 0.00659 0.98605 0.00105 1.00000
  O1 O 0.94943 0.93829 0.51674 1.00000
  O2 O 0.37253 0.20411 0.14281 1.00000
  O3 O 0.65569 0.85383 0.85636 1.00000
  O4 O 0.80072 0.44113 0.72356 1.00000
  O5 O 0.23277 0.64857 0.25981 1.00000
  O6 O 0.46223 0.43067 0.46422 1.00000
  O7 O 0.81046 0.61659 0.06972 1.00000
  O8 O 0.20457 0.35583 0.91367 1.00000
  O9 O 0.23750 0.95288 0.72767 1.00000
  O10 O 0.79148 0.16781 0.33218 1.00000
  O11 O 0.28296 0.47365 0.67303 1.00000
  O12 O 0.76691 0.67627 0.29072 1.00000
  O13 O 0.83732 0.11494 0.11167 1.00000
  O14 O 0.22385 0.82933 0.94021 1.00000
  O15 O 0.45019 0.92695 0.50840 1.00000

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