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TmMn2(Fe2Ge3)2

Alexandria ALEX

Alex-ID: agm020352175 · Space group: Cmm2 (#35)

Basic Information

Formula
TmMn2(Fe2Ge3)2
Alex-ID
agm020352175
Elements
4
Sites
13
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
182.35
ų
Cell a
5.0865
Å
Cell b
5.0865
Å
Cell c
8.1064
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMn2(Fe2Ge3)2
Tm
1.00 · 7.7%
Mn
2.00 · 15.4%
Fe
4.00 · 30.8%
Ge
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.2944
eV/atom
Corrected total energy
-88.1923
eV
Raw total energy
-88.1923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
9.8253
Total magnetisation
9.9178
μB

Additional Information

Prototype ID

AB2C4D6_79_spg35

Decomposition

TmMn4(FeGe3)2 Tm(FeGe)6

Computed at

2024-10-14 08:49:54.419256

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: agm020352175).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020352175
data_agm020352175
_cell_length_a     5.08648
_cell_length_b     5.08648
_cell_length_c     8.10640
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.60652
_cell_volume       182.34838
_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 0.50000 0.50000 0.99977 1.00000
  Mn1 Mn 0.00000 0.50000 0.74966 1.00000
  Mn2 Mn 0.50000 0.00000 0.74966 1.00000
  Fe1 Fe 0.00000 0.00000 0.75050 1.00000
  Fe2 Fe 0.00000 0.50000 0.25003 1.00000
  Fe3 Fe 0.50000 0.00000 0.25003 1.00000
  Fe4 Fe 0.00000 0.00000 0.25039 1.00000
  Ge1 Ge 0.16686 0.83314 0.99928 1.00000
  Ge2 Ge 0.83314 0.16686 0.99928 1.00000
  Ge3 Ge 0.16699 0.83301 0.50012 1.00000
  Ge4 Ge 0.83301 0.16699 0.50012 1.00000
  Ge5 Ge 0.50000 0.50000 0.65583 1.00000
  Ge6 Ge 0.50000 0.50000 0.34537 1.00000
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