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Ca4HoMn4FeO15

Alexandria ALEX

Alex-ID: agm010705369 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca4HoMn4FeO15
Alex-ID
agm010705369
Elements
5
Sites
25
Space group
P1 (#1)
Crystal system
triclinic
Volume
277.16
ų
Cell a
5.3389
Å
Cell b
6.6295
Å
Cell c
8.5671
Å
α angle
105.47
°
β angle
107.88
°
γ angle
89.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4HoMn4FeO15
Ca
4.00 · 16.0%
Ho
1.00 · 4.0%
Mn
4.00 · 16.0%
Fe
1.00 · 4.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-2.5544
eV/atom
Corrected total energy
-195.9603
eV
Raw total energy
-175.9695
eV

Electronic Structure

Indirect band gap
0.6970
eV
Direct band gap
0.7834
eV
DOS at Fermi level
-0.3912
Total magnetisation
17.0296
μB

Additional Information

Prototype ID

ABC4D4E15_8_spg8

Decomposition

Ca6MnO8 Ca2Mn3O8 Ca(FeO2)2 Ho2O3

Computed at

2024-07-12 03:23:30.013971

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: agm010705369).

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 agm010705369
data_agm010705369
_cell_length_a     5.33886
_cell_length_b     6.62954
_cell_length_c     8.56714
_cell_angle_alpha  105.47121
_cell_angle_beta   107.87799
_cell_angle_gamma  89.68560
_cell_volume       277.16135
_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 0.60404 0.88906 0.20340 1.00000
  Ca2 Ca 0.99571 0.50136 0.00576 1.00000
  Ca3 Ca 0.42235 0.09561 0.79906 1.00000
  Ca4 Ca 0.17985 0.30625 0.38988 1.00000
  Ho1 Ho 0.77902 0.65730 0.57609 1.00000
  Mn1 Mn 0.59113 0.38796 0.19449 1.00000
  Mn2 Mn 0.00336 0.99557 0.99598 1.00000
  Mn3 Mn 0.39091 0.60301 0.79696 1.00000
  Mn4 Mn 0.81117 0.20037 0.60637 1.00000
  Fe1 Fe 0.20289 0.80717 0.40208 1.00000
  O1 O 0.24031 0.70475 0.60419 1.00000
  O2 O 0.51838 0.48925 0.99411 1.00000
  O3 O 0.89759 0.13935 0.81798 1.00000
  O4 O 0.73129 0.30612 0.40549 1.00000
  O5 O 0.09575 0.88271 0.18774 1.00000
  O6 O 0.05223 0.45595 0.73166 1.00000
  O7 O 0.25229 0.23295 0.12378 1.00000
  O8 O 0.73380 0.76607 0.84869 1.00000
  O9 O 0.57067 0.95841 0.50199 1.00000
  O10 O 0.88761 0.59732 0.29711 1.00000
  O11 O 0.52879 0.38325 0.65365 1.00000
  O12 O 0.74156 0.14797 0.08739 1.00000
  O13 O 0.28276 0.85070 0.92995 1.00000
  O14 O 0.06992 0.05270 0.52595 1.00000
  O15 O 0.41662 0.58883 0.32025 1.00000
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