Ti21Mn25
Alexandria ALEXAlex-ID: agm005267790 · Space group: R-3c (#167)
Basic Information
Formula
Ti21Mn25
Alex-ID
agm005267790
Elements
2
Sites
92
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,232.73
ų
Cell a
13.6638
Å
Cell b
13.6638
Å
Cell c
13.6638
Å
α angle
116.36
°
β angle
116.36
°
γ angle
116.36
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ti21Mn25
Ti
42.00 · 45.7%
Mn
50.00 · 54.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.2504
eV/atom
Corrected total energy
-813.1036
eV
Raw total energy
-813.1036
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
82.7705
Total magnetisation
0.0763
μB
Additional Information
Prototype ID
A21B25_0_spg167
Decomposition
Ti21Mn25
Computed at
2023-04-20 02:58:24.317880
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: agm005267790).
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 agm005267790
data_agm005267790
_cell_length_a 13.66384
_cell_length_b 13.66384
_cell_length_c 13.66384
_cell_angle_alpha 116.35982
_cell_angle_beta 116.35982
_cell_angle_gamma 116.35982
_cell_volume 1232.73483
_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 0.94548 0.55452 0.25000 1.00000
Ti2 Ti 0.55452 0.25000 0.94548 1.00000
Ti3 Ti 0.25000 0.94548 0.55452 1.00000
Ti4 Ti 0.44548 0.75000 0.05452 1.00000
Ti5 Ti 0.75000 0.05452 0.44548 1.00000
Ti6 Ti 0.05452 0.44548 0.75000 1.00000
Ti7 Ti 0.22586 0.45068 0.68439 1.00000
Ti8 Ti 0.45068 0.68439 0.22586 1.00000
Ti9 Ti 0.68439 0.22586 0.45068 1.00000
Ti10 Ti 0.72586 0.18439 0.95068 1.00000
Ti11 Ti 0.18439 0.95068 0.72586 1.00000
Ti12 Ti 0.95068 0.72586 0.18439 1.00000
Ti13 Ti 0.77414 0.54932 0.31561 1.00000
Ti14 Ti 0.54932 0.31561 0.77414 1.00000
Ti15 Ti 0.31561 0.77414 0.54932 1.00000
Ti16 Ti 0.27414 0.81561 0.04932 1.00000
Ti17 Ti 0.81561 0.04932 0.27414 1.00000
Ti18 Ti 0.04932 0.27414 0.81561 1.00000
Ti19 Ti 0.43410 0.31885 0.54907 1.00000
Ti20 Ti 0.31885 0.54907 0.43410 1.00000
Ti21 Ti 0.54907 0.43410 0.31885 1.00000
Ti22 Ti 0.93410 0.04907 0.81885 1.00000
Ti23 Ti 0.04907 0.81885 0.93410 1.00000
Ti24 Ti 0.81885 0.93410 0.04907 1.00000
Ti25 Ti 0.56590 0.68115 0.45093 1.00000
Ti26 Ti 0.68115 0.45093 0.56590 1.00000
Ti27 Ti 0.45093 0.56590 0.68115 1.00000
Ti28 Ti 0.06590 0.95093 0.18115 1.00000
Ti29 Ti 0.95093 0.18115 0.06590 1.00000
Ti30 Ti 0.18115 0.06590 0.95093 1.00000
Ti31 Ti 0.45623 0.93794 0.36163 1.00000
Ti32 Ti 0.93794 0.36163 0.45623 1.00000
Ti33 Ti 0.36163 0.45623 0.93794 1.00000
Ti34 Ti 0.95623 0.86163 0.43794 1.00000
Ti35 Ti 0.86163 0.43794 0.95623 1.00000
Ti36 Ti 0.43794 0.95623 0.86163 1.00000
Ti37 Ti 0.54377 0.06206 0.63837 1.00000
Ti38 Ti 0.06206 0.63837 0.54377 1.00000
Ti39 Ti 0.63837 0.54377 0.06206 1.00000
Ti40 Ti 0.04377 0.13837 0.56206 1.00000
Ti41 Ti 0.13837 0.56206 0.04377 1.00000
Ti42 Ti 0.56206 0.04377 0.13837 1.00000
Mn1 Mn 0.50000 0.50000 0.50000 1.00000
Mn2 Mn 0.00000 0.00000 0.00000 1.00000
Mn3 Mn 0.31113 0.18887 0.25000 1.00000
Mn4 Mn 0.18887 0.25000 0.31113 1.00000
Mn5 Mn 0.25000 0.31113 0.18887 1.00000
Mn6 Mn 0.81113 0.75000 0.68887 1.00000
Mn7 Mn 0.75000 0.68887 0.81113 1.00000
Mn8 Mn 0.68887 0.81113 0.75000 1.00000
Mn9 Mn 0.69441 0.80559 0.25000 1.00000
Mn10 Mn 0.80559 0.25000 0.69441 1.00000
Mn11 Mn 0.25000 0.69441 0.80559 1.00000
Mn12 Mn 0.19441 0.75000 0.30559 1.00000
Mn13 Mn 0.75000 0.30559 0.19441 1.00000
Mn14 Mn 0.30559 0.19441 0.75000 1.00000
Mn15 Mn 0.13267 0.19318 0.42879 1.00000
Mn16 Mn 0.19318 0.42879 0.13267 1.00000
Mn17 Mn 0.42879 0.13267 0.19318 1.00000
Mn18 Mn 0.63267 0.92879 0.69318 1.00000
Mn19 Mn 0.92879 0.69318 0.63267 1.00000
Mn20 Mn 0.69318 0.63267 0.92879 1.00000
Mn21 Mn 0.86733 0.80682 0.57121 1.00000
Mn22 Mn 0.80682 0.57121 0.86733 1.00000
Mn23 Mn 0.57121 0.86733 0.80682 1.00000
Mn24 Mn 0.36733 0.07121 0.30682 1.00000
Mn25 Mn 0.07121 0.30682 0.36733 1.00000
Mn26 Mn 0.30682 0.36733 0.07121 1.00000
Mn27 Mn 0.31024 0.01785 0.42672 1.00000
Mn28 Mn 0.01785 0.42672 0.31024 1.00000
Mn29 Mn 0.42672 0.31024 0.01785 1.00000
Mn30 Mn 0.81024 0.92672 0.51785 1.00000
Mn31 Mn 0.92672 0.51785 0.81024 1.00000
Mn32 Mn 0.51785 0.81024 0.92672 1.00000
Mn33 Mn 0.68976 0.98215 0.57328 1.00000
Mn34 Mn 0.98215 0.57328 0.68976 1.00000
Mn35 Mn 0.57328 0.68976 0.98215 1.00000
Mn36 Mn 0.18976 0.07328 0.48215 1.00000
Mn37 Mn 0.07328 0.48215 0.18976 1.00000
Mn38 Mn 0.48215 0.18976 0.07328 1.00000
Mn39 Mn 0.61791 0.26472 0.61436 1.00000
Mn40 Mn 0.26472 0.61436 0.61791 1.00000
Mn41 Mn 0.61436 0.61791 0.26472 1.00000
Mn42 Mn 0.11791 0.11436 0.76472 1.00000
Mn43 Mn 0.11436 0.76472 0.11791 1.00000
Mn44 Mn 0.76472 0.11791 0.11436 1.00000
Mn45 Mn 0.38209 0.73528 0.38564 1.00000
Mn46 Mn 0.73528 0.38564 0.38209 1.00000
Mn47 Mn 0.38564 0.38209 0.73528 1.00000
Mn48 Mn 0.88209 0.88564 0.23528 1.00000
Mn49 Mn 0.88564 0.23528 0.88209 1.00000
Mn50 Mn 0.23528 0.88209 0.88564 1.00000
