Ca4Ho4Fe3IrO15
Alexandria ALEXAlex-ID: agm011004471 · Space group: P1 (#1)
Basic Information
Formula
Ca4Ho4Fe3IrO15
Alex-ID
agm011004471
Elements
5
Sites
54
Space group
P1 (#1)
Crystal system
triclinic
Volume
721.44
ų
Cell a
6.5575
Å
Cell b
11.2569
Å
Cell c
11.2756
Å
α angle
119.90
°
β angle
90.31
°
γ angle
90.69
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ho4Fe3IrO15
Ca
8.00 · 14.8%
Ho
8.00 · 14.8%
Fe
6.00 · 11.1%
Ir
2.00 · 3.7%
O
30.00 · 55.6%
Energy & Stability
Energy above hull
0.1332
eV/atom
Formation energy
-2.9105
eV/atom
Corrected total energy
-427.0563
eV
Raw total energy
-389.5896
eV
Electronic Structure
Indirect band gap
1.1038
eV
Direct band gap
1.1131
eV
DOS at Fermi level
-0.0517
Total magnetisation
26.1777
μB
Additional Information
Prototype ID
AB3C4D4E15_0_spg186
Decomposition
Ca(FeO2)2 Ca3IrO6 CaO Ho2O3 Ir
Computed at
2024-07-12 06:59:26.731040
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: agm011004471).
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 agm011004471
data_agm011004471
_cell_length_a 6.55753
_cell_length_b 11.25691
_cell_length_c 11.27559
_cell_angle_alpha 119.90009
_cell_angle_beta 90.30818
_cell_angle_gamma 90.68507
_cell_volume 721.43558
_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 0.31382 0.16834 0.79852 1.00000
Ca2 Ca 0.82536 0.83237 0.62540 1.00000
Ca3 Ca 0.86824 0.38650 0.20129 1.00000
Ca4 Ca 0.35260 0.61754 0.82436 1.00000
Ca5 Ca 0.81390 0.79810 0.16899 1.00000
Ca6 Ca 0.34767 0.19273 0.37663 1.00000
Ca7 Ca 0.15714 0.70718 0.35284 1.00000
Ca8 Ca 0.66215 0.31268 0.67044 1.00000
Ho1 Ho 0.11833 0.99968 0.99978 1.00000
Ho2 Ho 0.00402 0.04830 0.51101 1.00000
Ho3 Ho 0.49403 0.50585 0.04694 1.00000
Ho4 Ho 0.99180 0.46468 0.95269 1.00000
Ho5 Ho 0.99969 0.50065 0.54372 1.00000
Ho6 Ho 0.61819 0.99995 0.00121 1.00000
Ho7 Ho 0.50185 0.53971 0.49569 1.00000
Ho8 Ho 0.50057 0.95167 0.45874 1.00000
Fe1 Fe 0.30781 0.81828 0.14389 1.00000
Fe2 Fe 0.83024 0.19004 0.33247 1.00000
Fe3 Fe 0.82709 0.67340 0.84736 1.00000
Fe4 Fe 0.33861 0.33278 0.18644 1.00000
Fe5 Fe 0.32063 0.84308 0.67622 1.00000
Fe6 Fe 0.81011 0.15403 0.83110 1.00000
Ir1 Ir 0.69770 0.66442 0.33086 1.00000
Ir2 Ir 0.19819 0.33198 0.66442 1.00000
O1 O 0.36944 0.85686 0.99530 1.00000
O2 O 0.88960 0.14842 0.15099 1.00000
O3 O 0.86821 0.86045 0.00480 1.00000
O4 O 0.38636 0.14970 0.14742 1.00000
O5 O 0.36977 0.00329 0.85817 1.00000
O6 O 0.86882 0.99826 0.85786 1.00000
O7 O 0.20595 0.96139 0.32134 1.00000
O8 O 0.20865 0.35036 0.04397 1.00000
O9 O 0.24517 0.66208 0.64876 1.00000
O10 O 0.72495 0.36716 0.39952 1.00000
O11 O 0.70773 0.05071 0.63705 1.00000
O12 O 0.71327 0.59322 0.96010 1.00000
O13 O 0.22874 0.62339 0.02170 1.00000
O14 O 0.67753 0.05663 0.35247 1.00000
O15 O 0.73565 0.65026 0.66949 1.00000
O16 O 0.21315 0.40119 0.36009 1.00000
O17 O 0.19497 0.93687 0.58086 1.00000
O18 O 0.72892 0.33245 0.97960 1.00000
O19 O 0.48441 0.73662 0.24448 1.00000
O20 O 0.01052 0.24957 0.48900 1.00000
O21 O 0.99303 0.49395 0.74893 1.00000
O22 O 0.52958 0.48210 0.24919 1.00000
O23 O 0.49294 0.74898 0.49325 1.00000
O24 O 0.99550 0.24630 0.74333 1.00000
O25 O 0.42323 0.41052 0.59335 1.00000
O26 O 0.91514 0.59155 0.17947 1.00000
O27 O 0.84920 0.84507 0.39882 1.00000
O28 O 0.37036 0.16109 0.57530 1.00000
O29 O 0.39568 0.38479 0.82488 1.00000
O30 O 0.91771 0.61280 0.42948 1.00000
