Ca13Tb8Fe4Cu4O37
Alexandria ALEXAlex-ID: agm010685604 · Space group: P-1 (#2)
Basic Information
Formula
Ca13Tb8Fe4Cu4O37
Alex-ID
agm010685604
Elements
5
Sites
66
Space group
P-1 (#2)
Crystal system
triclinic
Volume
901.45
ų
Cell a
5.4420
Å
Cell b
12.9845
Å
Cell c
13.2404
Å
α angle
87.81
°
β angle
101.07
°
γ angle
100.95
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca13Tb8Fe4Cu4O37
Ca
13.00 · 19.7%
Tb
8.00 · 12.1%
Fe
4.00 · 6.1%
Cu
4.00 · 6.1%
O
37.00 · 56.1%
Energy & Stability
Energy above hull
0.1233
eV/atom
Formation energy
-2.8375
eV/atom
Corrected total energy
-484.3038
eV
Raw total energy
-447.3871
eV
Electronic Structure
Indirect band gap
0.4735
eV
Direct band gap
0.5050
eV
DOS at Fermi level
-0.2864
Total magnetisation
19.8311
μB
Additional Information
Prototype ID
A4B4C8D13E37_0_spg87
Decomposition
Ca2Cu2O5 Ca(FeO2)2 CaO Tb2O3
Computed at
2024-07-20 01:10:52.559830
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: agm010685604).
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 agm010685604
data_agm010685604
_cell_length_a 5.44200
_cell_length_b 12.98448
_cell_length_c 13.24038
_cell_angle_alpha 87.81156
_cell_angle_beta 101.07013
_cell_angle_gamma 100.95205
_cell_volume 901.45221
_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 0.84826 0.73145 0.84979 1.00000
Ca2 Ca 0.01857 0.44102 0.61539 1.00000
Ca3 Ca 0.37556 0.91577 0.82814 1.00000
Ca4 Ca 0.42437 0.38151 0.44633 1.00000
Ca5 Ca 0.98143 0.55898 0.38461 1.00000
Ca6 Ca 0.62444 0.08423 0.17186 1.00000
Ca7 Ca 0.53114 0.17281 0.91760 1.00000
Ca8 Ca 0.46886 0.82719 0.08240 1.00000
Ca9 Ca 0.05444 0.87528 0.25258 1.00000
Ca10 Ca 0.57563 0.61849 0.55367 1.00000
Ca11 Ca 0.00000 0.00000 0.00000 1.00000
Ca12 Ca 0.94556 0.12472 0.74742 1.00000
Ca13 Ca 0.15174 0.26855 0.15021 1.00000
Tb1 Tb 0.31564 0.06481 0.57021 1.00000
Tb2 Tb 0.17318 0.78931 0.54690 1.00000
Tb3 Tb 0.62840 0.45001 0.79032 1.00000
Tb4 Tb 0.68436 0.93519 0.42979 1.00000
Tb5 Tb 0.74325 0.42862 0.06018 1.00000
Tb6 Tb 0.37160 0.54999 0.20968 1.00000
Tb7 Tb 0.82682 0.21069 0.45310 1.00000
Tb8 Tb 0.25675 0.57138 0.93982 1.00000
Fe1 Fe 0.78176 0.87413 0.67512 1.00000
Fe2 Fe 0.90291 0.68079 0.13029 1.00000
Fe3 Fe 0.21824 0.12587 0.32488 1.00000
Fe4 Fe 0.09709 0.31921 0.86971 1.00000
Cu1 Cu 0.52398 0.73902 0.33018 1.00000
Cu2 Cu 0.25603 0.67434 0.74128 1.00000
Cu3 Cu 0.74397 0.32566 0.25872 1.00000
Cu4 Cu 0.47602 0.26098 0.66982 1.00000
O1 O 0.33345 0.07606 0.74887 1.00000
O2 O 0.06218 0.78287 0.70936 1.00000
O3 O 0.88133 0.38972 0.45128 1.00000
O4 O 0.58852 0.45369 0.61524 1.00000
O5 O 0.48592 0.59558 0.81064 1.00000
O6 O 0.48649 0.07074 0.41557 1.00000
O7 O 0.75722 0.67760 0.26102 1.00000
O8 O 0.51351 0.92926 0.58443 1.00000
O9 O 0.11867 0.61028 0.54872 1.00000
O10 O 0.08843 0.17598 0.92175 1.00000
O11 O 0.41509 0.40787 0.92902 1.00000
O12 O 0.93782 0.21713 0.29064 1.00000
O13 O 0.01593 0.41605 0.21657 1.00000
O14 O 0.98407 0.58395 0.78343 1.00000
O15 O 0.41148 0.54631 0.38476 1.00000
O16 O 0.16844 0.07079 0.18504 1.00000
O17 O 0.31113 0.80780 0.39271 1.00000
O18 O 0.73179 0.28011 0.78781 1.00000
O19 O 0.94307 0.42223 0.92608 1.00000
O20 O 0.68887 0.19220 0.60729 1.00000
O21 O 0.24278 0.32240 0.73898 1.00000
O22 O 0.91157 0.82402 0.07825 1.00000
O23 O 0.76890 0.76236 0.45010 1.00000
O24 O 0.66655 0.92394 0.25113 1.00000
O25 O 0.00952 0.06880 0.42293 1.00000
O26 O 0.27822 0.75544 0.92622 1.00000
O27 O 0.23110 0.23764 0.54990 1.00000
O28 O 0.47664 0.25397 0.32201 1.00000
O29 O 0.52336 0.74603 0.67799 1.00000
O30 O 0.05693 0.57777 0.07392 1.00000
O31 O 0.99048 0.93120 0.57707 1.00000
O32 O 0.50000 0.00000 0.00000 1.00000
O33 O 0.51408 0.40442 0.18936 1.00000
O34 O 0.26821 0.71989 0.21219 1.00000
O35 O 0.83156 0.92921 0.81496 1.00000
O36 O 0.58491 0.59213 0.07098 1.00000
O37 O 0.72178 0.24456 0.07378 1.00000
