ZrInFe10(BO5)4
Alexandria ALEXAlex-ID: agm010700239 · Space group: C2/m (#12)
Basic Information
Formula
ZrInFe10(BO5)4
Alex-ID
agm010700239
Elements
5
Sites
72
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
783.50
ų
Cell a
10.2266
Å
Cell b
10.2266
Å
Cell c
15.9315
Å
α angle
54.40
°
β angle
54.40
°
γ angle
36.53
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZrInFe10(BO5)4
Zr
2.00 · 2.8%
In
2.00 · 2.8%
Fe
20.00 · 27.8%
B
8.00 · 11.1%
O
40.00 · 55.6%
Energy & Stability
Energy above hull
0.0360
eV/atom
Formation energy
-2.2184
eV/atom
Corrected total energy
-603.3641
eV
Raw total energy
-520.6125
eV
Electronic Structure
Indirect band gap
1.5260
eV
Direct band gap
1.5520
eV
DOS at Fermi level
-0.0003
Total magnetisation
78.0044
μB
Additional Information
Prototype ID
ABC4D10E20_0_spg2
Decomposition
FeO InFe5(BO5)2 Fe3(BO3)2 ZrO2
Computed at
2024-10-23 16:47:05.739649
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: agm010700239).
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 agm010700239
data_agm010700239
_cell_length_a 10.22662
_cell_length_b 10.22662
_cell_length_c 15.93154
_cell_angle_alpha 54.39619
_cell_angle_beta 54.39619
_cell_angle_gamma 36.52779
_cell_volume 783.50318
_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
Zr1 Zr 0.43440 0.43440 0.38696 1.00000
Zr2 Zr 0.56560 0.56560 0.61304 1.00000
In1 In 0.67932 0.67932 0.88056 1.00000
In2 In 0.32068 0.32068 0.11944 1.00000
Fe1 Fe 0.38274 0.89636 0.72252 1.00000
Fe2 Fe 0.61726 0.10364 0.27748 1.00000
Fe3 Fe 0.75632 0.75632 0.49862 1.00000
Fe4 Fe 0.24368 0.24368 0.50138 1.00000
Fe5 Fe 0.24091 0.75909 0.00000 1.00000
Fe6 Fe 0.75909 0.24091 0.00000 1.00000
Fe7 Fe 0.24123 0.75877 0.50000 1.00000
Fe8 Fe 0.75877 0.24123 0.50000 1.00000
Fe9 Fe 0.11227 0.60788 0.77958 1.00000
Fe10 Fe 0.88773 0.39212 0.22042 1.00000
Fe11 Fe 0.75030 0.75030 0.99913 1.00000
Fe12 Fe 0.24970 0.24970 0.00087 1.00000
Fe13 Fe 0.89636 0.38274 0.72252 1.00000
Fe14 Fe 0.10364 0.61726 0.27748 1.00000
Fe15 Fe 0.39212 0.88773 0.22042 1.00000
Fe16 Fe 0.60788 0.11227 0.77958 1.00000
Fe17 Fe 0.17900 0.17900 0.88705 1.00000
Fe18 Fe 0.82100 0.82100 0.11295 1.00000
Fe19 Fe 0.93999 0.93999 0.38024 1.00000
Fe20 Fe 0.06001 0.06001 0.61976 1.00000
B1 B 0.45232 0.45232 0.86615 1.00000
B2 B 0.54768 0.54768 0.13385 1.00000
B3 B 0.81944 0.81944 0.63476 1.00000
B4 B 0.18056 0.18056 0.36524 1.00000
B5 B 0.95086 0.95086 0.86370 1.00000
B6 B 0.04914 0.04914 0.13630 1.00000
B7 B 0.31119 0.31119 0.64206 1.00000
B8 B 0.68881 0.68881 0.35794 1.00000
O1 O 0.99388 0.47322 0.91767 1.00000
O2 O 0.00612 0.52678 0.08233 1.00000
O3 O 0.96497 0.96497 0.23200 1.00000
O4 O 0.03503 0.03503 0.76800 1.00000
O5 O 0.24103 0.24103 0.63988 1.00000
O6 O 0.75897 0.75897 0.36012 1.00000
O7 O 0.93925 0.93925 0.95944 1.00000
O8 O 0.06075 0.06075 0.04056 1.00000
O9 O 0.35721 0.89049 0.85887 1.00000
O10 O 0.64279 0.10951 0.14113 1.00000
O11 O 0.39656 0.39656 0.54658 1.00000
O12 O 0.60344 0.60344 0.45342 1.00000
O13 O 0.10558 0.58536 0.41797 1.00000
O14 O 0.89442 0.41464 0.58203 1.00000
O15 O 0.46404 0.46404 0.23163 1.00000
O16 O 0.53596 0.53596 0.76837 1.00000
O17 O 0.29901 0.29901 0.73737 1.00000
O18 O 0.70099 0.70099 0.26263 1.00000
O19 O 0.74519 0.74519 0.64079 1.00000
O20 O 0.25481 0.25481 0.35921 1.00000
O21 O 0.38047 0.38047 0.86722 1.00000
O22 O 0.61953 0.61953 0.13278 1.00000
O23 O 0.28172 0.75756 0.35830 1.00000
O24 O 0.71828 0.24244 0.64170 1.00000
O25 O 0.24244 0.71828 0.64170 1.00000
O26 O 0.75756 0.28172 0.35830 1.00000
O27 O 0.41464 0.89442 0.58203 1.00000
O28 O 0.58536 0.10558 0.41797 1.00000
O29 O 0.90310 0.90310 0.53794 1.00000
O30 O 0.09690 0.09690 0.46206 1.00000
O31 O 0.44686 0.44686 0.95724 1.00000
O32 O 0.55314 0.55314 0.04276 1.00000
O33 O 0.89049 0.35721 0.85887 1.00000
O34 O 0.10951 0.64279 0.14113 1.00000
O35 O 0.87927 0.87927 0.86330 1.00000
O36 O 0.12073 0.12073 0.13670 1.00000
O37 O 0.47322 0.99388 0.91767 1.00000
O38 O 0.52678 0.00612 0.08233 1.00000
O39 O 0.81124 0.81124 0.72844 1.00000
O40 O 0.18876 0.18876 0.27156 1.00000
