Ca6Tm(ReO6)3
Alexandria ALEXAlex-ID: agm020902949 · Space group: P-1 (#2)
Basic Information
Formula
Ca6Tm(ReO6)3
Alex-ID
agm020902949
Elements
4
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
801.97
ų
Cell a
9.7703
Å
Cell b
9.9175
Å
Cell c
10.0596
Å
α angle
80.12
°
β angle
69.67
°
γ angle
61.33
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca6Tm(ReO6)3
Ca
12.00 · 21.4%
Tm
2.00 · 3.6%
Re
6.00 · 10.7%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0289
eV/atom
Formation energy
-2.9104
eV/atom
Corrected total energy
-449.1329
eV
Raw total energy
-423.8505
eV
Electronic Structure
Indirect band gap
1.9510
eV
Direct band gap
1.9706
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1748
μB
Additional Information
Prototype ID
AB3C6D18_12_spg2
Decomposition
Ca(ReO4)2 Ca5(ReO6)2 Tm2O3
Computed at
2024-11-02 15:40:30.981864
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: agm020902949).
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 agm020902949
data_agm020902949
_cell_length_a 9.77028
_cell_length_b 9.91752
_cell_length_c 10.05964
_cell_angle_alpha 80.12301
_cell_angle_beta 69.67316
_cell_angle_gamma 61.33007
_cell_volume 801.96984
_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 0.77045 0.25337 0.91446 1.00000
Ca2 Ca 0.06155 0.63945 0.88788 1.00000
Ca3 Ca 0.30995 0.03667 0.90383 1.00000
Ca4 Ca 0.93845 0.36055 0.11212 1.00000
Ca5 Ca 0.22955 0.74663 0.08554 1.00000
Ca6 Ca 0.69005 0.96333 0.09617 1.00000
Ca7 Ca 0.81769 0.04296 0.35747 1.00000
Ca8 Ca 0.18344 0.65530 0.49150 1.00000
Ca9 Ca 0.54811 0.73069 0.35745 1.00000
Ca10 Ca 0.81656 0.34470 0.50850 1.00000
Ca11 Ca 0.18231 0.95704 0.64253 1.00000
Ca12 Ca 0.45189 0.26931 0.64255 1.00000
Tm1 Tm 0.33957 0.33001 0.01524 1.00000
Tm2 Tm 0.66043 0.66999 0.98476 1.00000
Re1 Re 0.92138 0.66924 0.24546 1.00000
Re2 Re 0.23716 0.01434 0.26732 1.00000
Re3 Re 0.57597 0.35064 0.25406 1.00000
Re4 Re 0.76284 0.98566 0.73268 1.00000
Re5 Re 0.07862 0.33076 0.75454 1.00000
Re6 Re 0.42403 0.64936 0.74594 1.00000
O1 O 0.83702 0.55556 0.37870 1.00000
O2 O 0.26163 0.85219 0.40481 1.00000
O3 O 0.52568 0.23330 0.40507 1.00000
O4 O 0.74940 0.85368 0.32617 1.00000
O5 O 0.09467 0.15375 0.40451 1.00000
O6 O 0.46508 0.53370 0.34992 1.00000
O7 O 0.07505 0.66526 0.31001 1.00000
O8 O 0.43835 0.98770 0.26077 1.00000
O9 O 0.77260 0.30290 0.31070 1.00000
O10 O 0.73837 0.14781 0.59519 1.00000
O11 O 0.16298 0.44444 0.62130 1.00000
O12 O 0.47432 0.76670 0.59493 1.00000
O13 O 0.90533 0.84625 0.59549 1.00000
O14 O 0.25060 0.14632 0.67383 1.00000
O15 O 0.53492 0.46630 0.65008 1.00000
O16 O 0.56165 0.01230 0.73923 1.00000
O17 O 0.92495 0.33474 0.68999 1.00000
O18 O 0.22740 0.69710 0.68930 1.00000
O19 O 0.77082 0.83505 0.87935 1.00000
O20 O 0.02858 0.20917 0.91899 1.00000
O21 O 0.32627 0.55269 0.91692 1.00000
O22 O 0.59122 0.15957 0.91510 1.00000
O23 O 0.92742 0.50369 0.87615 1.00000
O24 O 0.27204 0.84104 0.85257 1.00000
O25 O 0.90931 0.02481 0.77874 1.00000
O26 O 0.24503 0.31995 0.85297 1.00000
O27 O 0.58272 0.61654 0.82146 1.00000
O28 O 0.97142 0.79083 0.08101 1.00000
O29 O 0.22918 0.16495 0.12065 1.00000
O30 O 0.67373 0.44731 0.08308 1.00000
O31 O 0.07258 0.49631 0.12385 1.00000
O32 O 0.40878 0.84043 0.08490 1.00000
O33 O 0.72796 0.15896 0.14743 1.00000
O34 O 0.75497 0.68005 0.14703 1.00000
O35 O 0.09069 0.97519 0.22126 1.00000
O36 O 0.41728 0.38346 0.17854 1.00000
