Ca9Pr3Ta7Fe5O36
Alexandria ALEXAlex-ID: agm010668685 · Space group: P1 (#1)
Basic Information
Formula
Ca9Pr3Ta7Fe5O36
Alex-ID
agm010668685
Elements
5
Sites
60
Space group
P1 (#1)
Crystal system
triclinic
Volume
760.05
ų
Cell a
5.6498
Å
Cell b
7.9564
Å
Cell c
16.9084
Å
α angle
89.74
°
β angle
89.62
°
γ angle
89.88
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca9Pr3Ta7Fe5O36
Ca
9.00 · 15.0%
Pr
3.00 · 5.0%
Ta
7.00 · 11.7%
Fe
5.00 · 8.3%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0167
eV/atom
Formation energy
-3.2252
eV/atom
Corrected total energy
-529.6579
eV
Raw total energy
-490.7105
eV
Electronic Structure
Indirect band gap
2.1313
eV
Direct band gap
2.2337
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB
Additional Information
Prototype ID
A3B5C7D9E36_0_spg25
Decomposition
CaPrTaFeO6 Ca4Ta2O9 Ca2Ta2O7 FeO
Computed at
2025-01-27 05:00:41
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: agm010668685).
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 agm010668685
data_agm010668685
_cell_length_a 5.64985
_cell_length_b 7.95641
_cell_length_c 16.90844
_cell_angle_alpha 89.73966
_cell_angle_beta 89.62424
_cell_angle_gamma 89.87903
_cell_volume 760.05143
_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 0.98187 0.73909 0.01624 1.00000
Ca2 Ca 0.54413 0.27030 0.16911 1.00000
Ca3 Ca 0.44755 0.73562 0.16606 1.00000
Ca4 Ca 0.03937 0.25052 0.33456 1.00000
Ca5 Ca 0.49749 0.74485 0.51558 1.00000
Ca6 Ca 0.49686 0.24226 0.81772 1.00000
Ca7 Ca 0.02405 0.25207 0.64899 1.00000
Ca8 Ca 0.50627 0.74059 0.84161 1.00000
Ca9 Ca 0.00482 0.27633 0.98997 1.00000
Pr1 Pr 0.93820 0.74946 0.33289 1.00000
Pr2 Pr 0.54236 0.25458 0.49771 1.00000
Pr3 Pr 0.99402 0.74805 0.67700 1.00000
Ta1 Ta 0.50101 0.99347 0.00246 1.00000
Ta2 Ta 0.49715 0.49866 0.99889 1.00000
Ta3 Ta 0.00264 0.01534 0.16982 1.00000
Ta4 Ta 0.48463 0.50001 0.33065 1.00000
Ta5 Ta 0.01364 0.98706 0.49880 1.00000
Ta6 Ta 0.50525 0.49619 0.66981 1.00000
Ta7 Ta 0.00082 0.00472 0.83347 1.00000
Fe1 Fe 0.99132 0.49194 0.16622 1.00000
Fe2 Fe 0.49129 0.00131 0.33154 1.00000
Fe3 Fe 0.50652 0.00399 0.66812 1.00000
Fe4 Fe 0.00713 0.50785 0.49746 1.00000
Fe5 Fe 0.00572 0.49741 0.83576 1.00000
O1 O 0.68160 0.54244 0.09789 1.00000
O2 O 0.54211 0.24195 0.01778 1.00000
O3 O 0.20314 0.50558 0.06116 1.00000
O4 O 0.28414 0.06802 0.22548 1.00000
O5 O 0.20741 0.97609 0.06747 1.00000
O6 O 0.93769 0.23617 0.12820 1.00000
O7 O 0.02988 0.76576 0.19026 1.00000
O8 O 0.80194 0.04504 0.26295 1.00000
O9 O 0.69503 0.93996 0.09661 1.00000
O10 O 0.67136 0.55009 0.42825 1.00000
O11 O 0.78091 0.44909 0.27185 1.00000
O12 O 0.45927 0.25825 0.36417 1.00000
O13 O 0.51726 0.74227 0.29923 1.00000
O14 O 0.17731 0.53272 0.38878 1.00000
O15 O 0.29686 0.45845 0.23335 1.00000
O16 O 0.29879 0.05624 0.56101 1.00000
O17 O 0.17864 0.96669 0.39491 1.00000
O18 O 0.95854 0.24136 0.48234 1.00000
O19 O 0.08638 0.75604 0.52532 1.00000
O20 O 0.82091 0.99016 0.59898 1.00000
O21 O 0.71548 0.94086 0.43799 1.00000
O22 O 0.70807 0.55555 0.76139 1.00000
O23 O 0.79413 0.53059 0.59963 1.00000
O24 O 0.42347 0.74662 0.65958 1.00000
O25 O 0.60110 0.25826 0.67864 1.00000
O26 O 0.21265 0.45842 0.73028 1.00000
O27 O 0.32172 0.45165 0.57056 1.00000
O28 O 0.19182 0.05598 0.74042 1.00000
O29 O 0.30016 0.04650 0.90575 1.00000
O30 O 0.90451 0.23944 0.84936 1.00000
O31 O 0.09860 0.76159 0.82732 1.00000
O32 O 0.72289 0.94713 0.77209 1.00000
O33 O 0.79598 0.96040 0.93739 1.00000
O34 O 0.79788 0.53084 0.94032 1.00000
O35 O 0.43610 0.74794 0.98092 1.00000
O36 O 0.32216 0.44420 0.90193 1.00000
