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Tm2AlTc2

Alexandria ALEX

Alex-ID: agm040192402 · Space group: Immm (#71)

Basic Information

Formula
Tm2AlTc2
Alex-ID
agm040192402
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
101.82
ų
Cell a
5.5621
Å
Cell b
5.5621
Å
Cell c
5.5621
Å
α angle
133.47
°
β angle
123.02
°
γ angle
76.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2AlTc2
Tm
2.00 · 40.0%
Al
1.00 · 20.0%
Tc
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.2891
eV/atom
Corrected total energy
-34.8658
eV
Raw total energy
-34.8658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_403_spg12

Decomposition

Tm2AlTc3 Tm3Tc TmAlTc

Computed at

2025-04-15 15:41:25

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: agm040192402).

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 agm040192402
data_agm040192402
_cell_length_a     5.56213
_cell_length_b     5.56213
_cell_length_c     5.56213
_cell_angle_alpha  133.47016
_cell_angle_beta   123.01821
_cell_angle_gamma  76.53318
_cell_volume       101.82245
_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 0.80206 0.30206 0.50000 1.00000
  Tm2 Tm 0.19794 0.69794 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.76795 0.00000 0.76795 1.00000
  Tc2 Tc 0.23205 0.00000 0.23205 1.00000
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