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Tm2Fe13Ge11

Alexandria ALEX

Alex-ID: agm019925569 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Tm2Fe13Ge11
Alex-ID
agm019925569
Elements
3
Sites
26
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
363.85
ų
Cell a
5.0644
Å
Cell b
5.0644
Å
Cell c
16.3807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Fe13Ge11
Tm
2.00 · 7.7%
Fe
13.00 · 50.0%
Ge
11.00 · 42.3%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.2441
eV/atom
Corrected total energy
-176.0950
eV
Raw total energy
-176.0950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
22.9220
Total magnetisation
25.3092
μB

Additional Information

Prototype ID

A2B11C13_3_spg187

Decomposition

Tm(FeGe)6 Fe3Ge Tm(Fe2Ge)2

Computed at

2024-10-15 20:55:15.253395

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: agm019925569).

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 agm019925569
data_agm019925569
_cell_length_a     5.06440
_cell_length_b     5.06440
_cell_length_c     16.38071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       363.84722
_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 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.99741 0.49870 0.37376 1.00000
  Fe2 Fe 0.00113 0.50057 0.87577 1.00000
  Fe3 Fe 0.50130 0.00259 0.37376 1.00000
  Fe4 Fe 0.49943 0.99887 0.87577 1.00000
  Fe5 Fe 0.50130 0.49870 0.37376 1.00000
  Fe6 Fe 0.49943 0.50057 0.87577 1.00000
  Fe7 Fe 0.99741 0.49870 0.62624 1.00000
  Fe8 Fe 0.00113 0.50057 0.12423 1.00000
  Fe9 Fe 0.50130 0.00259 0.62624 1.00000
  Fe10 Fe 0.49943 0.99887 0.12423 1.00000
  Fe11 Fe 0.50130 0.49870 0.62624 1.00000
  Fe12 Fe 0.49943 0.50057 0.12423 1.00000
  Fe13 Fe 0.66667 0.33333 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.32672 1.00000
  Ge2 Ge 0.00000 0.00000 0.82755 1.00000
  Ge3 Ge 0.00000 0.00000 0.67328 1.00000
  Ge4 Ge 0.00000 0.00000 0.17245 1.00000
  Ge5 Ge 0.66667 0.33333 0.24857 1.00000
  Ge6 Ge 0.66667 0.33333 0.75143 1.00000
  Ge7 Ge 0.33333 0.66667 0.24980 1.00000
  Ge8 Ge 0.33333 0.66667 0.75020 1.00000
  Ge9 Ge 0.66667 0.33333 0.00000 1.00000
  Ge10 Ge 0.33333 0.66667 0.50000 1.00000
  Ge11 Ge 0.33333 0.66667 0.00000 1.00000
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