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TmFeTcGe2

Alexandria ALEX

Alex-ID: agm005017357 · Space group: I-4m2 (#119)

Basic Information

Formula
TmFeTcGe2
Alex-ID
agm005017357
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
85.89
ų
Cell a
4.0104
Å
Cell b
4.0104
Å
Cell c
6.0464
Å
α angle
109.37
°
β angle
109.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmFeTcGe2
Tm
1.00 · 20.0%
Fe
1.00 · 20.0%
Tc
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.4197
eV/atom
Corrected total energy
-34.6333
eV
Raw total energy
-34.6333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5589
Total magnetisation
2.4364
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Tm2Fe3Ge5 Tm3(FeGe2)2 Tm(Fe2Ge)2 Tm2Tc3Ge4

Computed at

2022-07-04 05:49:15.010524

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: agm005017357).

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 agm005017357
data_agm005017357
_cell_length_a     4.01041
_cell_length_b     4.01041
_cell_length_c     6.04640
_cell_angle_alpha  109.36809
_cell_angle_beta   109.36809
_cell_angle_gamma  90.00000
_cell_volume       85.88761
_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 0.00000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.61800 0.61800 0.23600 1.00000
  Ge2 Ge 0.38200 0.38200 0.76400 1.00000
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