TiMnGe2
Alexandria ALEXAlex-ID: agm005277739 · Space group: Pbam (#55)
Basic Information
Formula
TiMnGe2
Alex-ID
agm005277739
Elements
3
Sites
48
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
699.50
ų
Cell a
7.9343
Å
Cell b
8.9326
Å
Cell c
9.8696
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TiMnGe2
Ti
12.00 · 25.0%
Mn
12.00 · 25.0%
Ge
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4220
eV/atom
Corrected total energy
-335.8467
eV
Raw total energy
-335.8466
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
33.5470
Total magnetisation
16.5728
μB
Additional Information
Prototype ID
ABC2_205_spg55
Decomposition
TiMnGe2
Computed at
2022-12-15 13:47:09.718258
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: agm005277739).
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 agm005277739
data_agm005277739
_cell_length_a 7.93432
_cell_length_b 8.93258
_cell_length_c 9.86959
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 699.49710
_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 0.73913 0.83014 0.04724 1.00000
Ti2 Ti 0.73913 0.16986 0.95276 1.00000
Ti3 Ti 0.26087 0.66986 0.54724 1.00000
Ti4 Ti 0.26087 0.33014 0.45276 1.00000
Ti5 Ti 0.26087 0.16986 0.95276 1.00000
Ti6 Ti 0.26087 0.83014 0.04724 1.00000
Ti7 Ti 0.73913 0.33014 0.45276 1.00000
Ti8 Ti 0.73913 0.66986 0.54724 1.00000
Ti9 Ti 0.50000 0.83623 0.32045 1.00000
Ti10 Ti 0.50000 0.16377 0.67955 1.00000
Ti11 Ti 0.50000 0.66377 0.82045 1.00000
Ti12 Ti 0.50000 0.33623 0.17955 1.00000
Mn1 Mn 0.74833 0.58430 0.24901 1.00000
Mn2 Mn 0.74833 0.41570 0.75099 1.00000
Mn3 Mn 0.25167 0.91570 0.74901 1.00000
Mn4 Mn 0.25167 0.08430 0.25099 1.00000
Mn5 Mn 0.25167 0.41570 0.75099 1.00000
Mn6 Mn 0.25167 0.58430 0.24901 1.00000
Mn7 Mn 0.74833 0.08430 0.25099 1.00000
Mn8 Mn 0.74833 0.91570 0.74901 1.00000
Mn9 Mn 0.74376 0.00000 0.50000 1.00000
Mn10 Mn 0.25624 0.50000 0.00000 1.00000
Mn11 Mn 0.25624 0.00000 0.50000 1.00000
Mn12 Mn 0.74376 0.50000 0.00000 1.00000
Ge1 Ge 0.83662 0.83067 0.31800 1.00000
Ge2 Ge 0.83662 0.16933 0.68200 1.00000
Ge3 Ge 0.16338 0.66933 0.81800 1.00000
Ge4 Ge 0.16338 0.33067 0.18200 1.00000
Ge5 Ge 0.16338 0.16933 0.68200 1.00000
Ge6 Ge 0.16338 0.83067 0.31800 1.00000
Ge7 Ge 0.83662 0.33067 0.18200 1.00000
Ge8 Ge 0.83662 0.66933 0.81800 1.00000
Ge9 Ge 0.50000 0.54088 0.37926 1.00000
Ge10 Ge 0.50000 0.45912 0.62074 1.00000
Ge11 Ge 0.50000 0.95912 0.87926 1.00000
Ge12 Ge 0.50000 0.04088 0.12074 1.00000
Ge13 Ge 0.00000 0.53299 0.37621 1.00000
Ge14 Ge 0.00000 0.46701 0.62379 1.00000
Ge15 Ge 0.00000 0.96701 0.87621 1.00000
Ge16 Ge 0.00000 0.03299 0.12379 1.00000
Ge17 Ge 0.50000 0.63694 0.10162 1.00000
Ge18 Ge 0.50000 0.36306 0.89838 1.00000
Ge19 Ge 0.50000 0.86306 0.60162 1.00000
Ge20 Ge 0.50000 0.13694 0.39838 1.00000
Ge21 Ge 0.00000 0.63653 0.09519 1.00000
Ge22 Ge 0.00000 0.36347 0.90481 1.00000
Ge23 Ge 0.00000 0.86347 0.59519 1.00000
Ge24 Ge 0.00000 0.13653 0.40481 1.00000
