Ti21Re25
Alexandria ALEXAlex-ID: agm005223111 · Space group: R-3c (#167)
Basic Information
Formula
Ti21Re25
Alex-ID
agm005223111
Elements
2
Sites
92
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,526.48
ų
Cell a
8.4949
Å
Cell b
14.6803
Å
Cell c
14.6803
Å
α angle
116.37
°
β angle
101.12
°
γ angle
101.12
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ti21Re25
Ti
42.00 · 45.7%
Re
50.00 · 54.3%
Energy & Stability
Energy above hull
0.1496
eV/atom
Formation energy
-0.2723
eV/atom
Corrected total energy
-979.0466
eV
Raw total energy
-979.0466
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
72.9263
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A21B25_0_spg167
Decomposition
Ti2Re3 TiRe
Computed at
2024-10-08 23:41:02
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: agm005223111).
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 agm005223111
data_agm005223111
_cell_length_a 8.49489
_cell_length_b 14.68028
_cell_length_c 14.68028
_cell_angle_alpha 116.37166
_cell_angle_beta 101.12129
_cell_angle_gamma 101.12129
_cell_volume 1526.47770
_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
Ti1 Ti 0.94363 0.38725 0.69363 1.00000
Ti2 Ti 0.55637 0.30637 0.61275 1.00000
Ti3 Ti 0.25000 0.30637 0.69363 1.00000
Ti4 Ti 0.44363 0.69363 0.38725 1.00000
Ti5 Ti 0.75000 0.69363 0.30637 1.00000
Ti6 Ti 0.05637 0.61275 0.30637 1.00000
Ti7 Ti 0.22388 0.77237 0.53611 1.00000
Ti8 Ti 0.45151 0.76374 0.22763 1.00000
Ti9 Ti 0.68777 0.46389 0.23626 1.00000
Ti10 Ti 0.72388 0.53611 0.77237 1.00000
Ti11 Ti 0.18777 0.23626 0.46389 1.00000
Ti12 Ti 0.95151 0.22763 0.76374 1.00000
Ti13 Ti 0.77612 0.22763 0.46389 1.00000
Ti14 Ti 0.54849 0.23626 0.77237 1.00000
Ti15 Ti 0.31223 0.53611 0.76374 1.00000
Ti16 Ti 0.27612 0.46389 0.22763 1.00000
Ti17 Ti 0.81223 0.76374 0.53611 1.00000
Ti18 Ti 0.04849 0.77237 0.23626 1.00000
Ti19 Ti 0.43376 0.11639 0.88283 1.00000
Ti20 Ti 0.31736 0.76643 0.88361 1.00000
Ti21 Ti 0.55093 0.11717 0.23357 1.00000
Ti22 Ti 0.93376 0.88283 0.11639 1.00000
Ti23 Ti 0.05093 0.23357 0.11717 1.00000
Ti24 Ti 0.81736 0.88361 0.76643 1.00000
Ti25 Ti 0.56624 0.88361 0.11717 1.00000
Ti26 Ti 0.68264 0.23357 0.11639 1.00000
Ti27 Ti 0.44907 0.88283 0.76643 1.00000
Ti28 Ti 0.06624 0.11717 0.88361 1.00000
Ti29 Ti 0.94907 0.76643 0.88283 1.00000
Ti30 Ti 0.18264 0.11639 0.23357 1.00000
Ti31 Ti 0.45511 0.51776 0.09484 1.00000
Ti32 Ti 0.93735 0.57709 0.48224 1.00000
Ti33 Ti 0.36027 0.90516 0.42291 1.00000
Ti34 Ti 0.95511 0.09484 0.51776 1.00000
Ti35 Ti 0.86027 0.42291 0.90516 1.00000
Ti36 Ti 0.43735 0.48224 0.57709 1.00000
Ti37 Ti 0.54489 0.48224 0.90516 1.00000
Ti38 Ti 0.06265 0.42291 0.51776 1.00000
Ti39 Ti 0.63973 0.09484 0.57709 1.00000
Ti40 Ti 0.04489 0.90516 0.48224 1.00000
Ti41 Ti 0.13973 0.57709 0.09484 1.00000
Ti42 Ti 0.56265 0.51776 0.42291 1.00000
Re1 Re 0.50000 0.00000 0.00000 1.00000
Re2 Re 0.00000 0.00000 0.00000 1.00000
Re3 Re 0.31253 0.12507 0.06253 1.00000
Re4 Re 0.18747 0.93747 0.87493 1.00000
Re5 Re 0.25000 0.93747 0.06253 1.00000
Re6 Re 0.81253 0.06253 0.12507 1.00000
Re7 Re 0.75000 0.06253 0.93747 1.00000
Re8 Re 0.68747 0.87493 0.93747 1.00000
Re9 Re 0.69016 0.88032 0.44016 1.00000
Re10 Re 0.80984 0.55984 0.11968 1.00000
Re11 Re 0.25000 0.55984 0.44016 1.00000
Re12 Re 0.19016 0.44016 0.88032 1.00000
Re13 Re 0.75000 0.44016 0.55984 1.00000
Re14 Re 0.30984 0.11968 0.55984 1.00000
Re15 Re 0.12925 0.93605 0.69692 1.00000
Re16 Re 0.19320 0.76086 0.06395 1.00000
Re17 Re 0.43233 0.30308 0.23914 1.00000
Re18 Re 0.62925 0.69692 0.93605 1.00000
Re19 Re 0.93233 0.23914 0.30308 1.00000
Re20 Re 0.69320 0.06395 0.76086 1.00000
Re21 Re 0.87075 0.06395 0.30308 1.00000
Re22 Re 0.80680 0.23914 0.93605 1.00000
Re23 Re 0.56767 0.69692 0.76086 1.00000
Re24 Re 0.37075 0.30308 0.06395 1.00000
Re25 Re 0.06767 0.76086 0.69692 1.00000
Re26 Re 0.30680 0.93605 0.23914 1.00000
Re27 Re 0.31540 0.29396 0.87924 1.00000
Re28 Re 0.02144 0.58528 0.70604 1.00000
Re29 Re 0.43616 0.12076 0.41472 1.00000
Re30 Re 0.81540 0.87924 0.29396 1.00000
Re31 Re 0.93616 0.41472 0.12076 1.00000
Re32 Re 0.52144 0.70604 0.58528 1.00000
Re33 Re 0.68460 0.70604 0.12076 1.00000
Re34 Re 0.97856 0.41472 0.29396 1.00000
Re35 Re 0.56384 0.87924 0.58528 1.00000
Re36 Re 0.18460 0.12076 0.70604 1.00000
Re37 Re 0.06384 0.58528 0.87924 1.00000
Re38 Re 0.47856 0.29396 0.41472 1.00000
Re39 Re 0.62107 0.35831 0.00308 1.00000
Re40 Re 0.26276 0.64477 0.64169 1.00000
Re41 Re 0.61799 0.99692 0.35523 1.00000
Re42 Re 0.12107 0.00308 0.35831 1.00000
Re43 Re 0.11799 0.35523 0.99692 1.00000
Re44 Re 0.76276 0.64169 0.64477 1.00000
Re45 Re 0.37893 0.64169 0.99692 1.00000
Re46 Re 0.73724 0.35523 0.35831 1.00000
Re47 Re 0.38201 0.00308 0.64477 1.00000
Re48 Re 0.87893 0.99692 0.64169 1.00000
Re49 Re 0.88201 0.64477 0.00308 1.00000
Re50 Re 0.23724 0.35831 0.35523 1.00000
