Tm(MnGe)6
Alexandria ALEXAlex-ID: agm024878281 · Space group: Cmcm (#63)
Basic Information
Formula
Tm(MnGe)6
Alex-ID
agm024878281
Elements
3
Sites
52
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
745.54
ų
Cell a
18.2971
Å
Cell b
18.2971
Å
Cell c
5.1591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.43
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tm(MnGe)6
Tm
4.00 · 7.7%
Mn
24.00 · 46.2%
Ge
24.00 · 46.2%
Energy & Stability
Energy above hull
0.0042
eV/atom
Formation energy
-0.3137
eV/atom
Corrected total energy
-365.0834
eV
Raw total energy
-365.0834
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
20.6708
Total magnetisation
43.6466
μB
Additional Information
Prototype ID
AB6C6_18_spg63
Decomposition
Tm(MnGe)6
Computed at
2024-09-14 04:59:18.230348
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: agm024878281).
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 agm024878281
data_agm024878281
_cell_length_a 18.29706
_cell_length_b 18.29706
_cell_length_c 5.15908
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 154.42758
_cell_volume 745.53535
_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
Tm1 Tm 0.68848 0.31152 0.75000 1.00000
Tm2 Tm 0.31152 0.68848 0.25000 1.00000
Tm3 Tm 0.43729 0.56271 0.75000 1.00000
Tm4 Tm 0.56271 0.43729 0.25000 1.00000
Mn1 Mn 0.00000 0.50000 0.00000 1.00000
Mn2 Mn 0.50000 0.00000 0.00000 1.00000
Mn3 Mn 0.00000 0.50000 0.50000 1.00000
Mn4 Mn 0.50000 0.00000 0.50000 1.00000
Mn5 Mn 0.24996 0.24996 0.00000 1.00000
Mn6 Mn 0.24996 0.24996 0.50000 1.00000
Mn7 Mn 0.75004 0.75004 0.00000 1.00000
Mn8 Mn 0.75004 0.75004 0.50000 1.00000
Mn9 Mn 0.06205 0.43711 0.75000 1.00000
Mn10 Mn 0.43711 0.06205 0.25000 1.00000
Mn11 Mn 0.93795 0.56289 0.25000 1.00000
Mn12 Mn 0.56289 0.93795 0.75000 1.00000
Mn13 Mn 0.81229 0.68723 0.75000 1.00000
Mn14 Mn 0.68723 0.81229 0.25000 1.00000
Mn15 Mn 0.18771 0.31277 0.25000 1.00000
Mn16 Mn 0.31277 0.18771 0.75000 1.00000
Mn17 Mn 0.12518 0.37525 0.00001 1.00000
Mn18 Mn 0.37525 0.12518 0.99999 1.00000
Mn19 Mn 0.12518 0.37525 0.49999 1.00000
Mn20 Mn 0.37525 0.12518 0.50001 1.00000
Mn21 Mn 0.87482 0.62475 0.99999 1.00000
Mn22 Mn 0.62475 0.87482 0.00001 1.00000
Mn23 Mn 0.87482 0.62475 0.50001 1.00000
Mn24 Mn 0.62475 0.87482 0.49999 1.00000
Ge1 Ge 0.27010 0.72990 0.75000 1.00000
Ge2 Ge 0.72990 0.27010 0.25000 1.00000
Ge3 Ge 0.77212 0.22788 0.75000 1.00000
Ge4 Ge 0.22788 0.77212 0.25000 1.00000
Ge5 Ge 0.35369 0.64631 0.75000 1.00000
Ge6 Ge 0.64631 0.35369 0.25000 1.00000
Ge7 Ge 0.85474 0.14526 0.75000 1.00000
Ge8 Ge 0.14526 0.85474 0.25000 1.00000
Ge9 Ge 0.60450 0.39550 0.75000 1.00000
Ge10 Ge 0.39550 0.60450 0.25000 1.00000
Ge11 Ge 0.10417 0.89583 0.75000 1.00000
Ge12 Ge 0.89583 0.10417 0.25000 1.00000
Ge13 Ge 0.02088 0.97912 0.75000 1.00000
Ge14 Ge 0.97912 0.02088 0.25000 1.00000
Ge15 Ge 0.52081 0.47919 0.75000 1.00000
Ge16 Ge 0.47919 0.52081 0.25000 1.00000
Ge17 Ge 0.34296 0.96829 0.75000 1.00000
Ge18 Ge 0.96829 0.34296 0.25000 1.00000
Ge19 Ge 0.65704 0.03171 0.25000 1.00000
Ge20 Ge 0.03171 0.65704 0.75000 1.00000
Ge21 Ge 0.09357 0.21852 0.75000 1.00000
Ge22 Ge 0.21852 0.09357 0.25000 1.00000
Ge23 Ge 0.90643 0.78148 0.25000 1.00000
Ge24 Ge 0.78148 0.90643 0.75000 1.00000
