Navigation

HEAS Data Platform · Materials Science Database

TmTcNi

Alexandria ALEX

Alex-ID: agm069064010 · Space group: Imma (#74)

Basic Information

Formula
TmTcNi
Alex-ID
agm069064010
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
100.43
ų
Cell a
5.2940
Å
Cell b
5.2940
Å
Cell c
5.2940
Å
α angle
124.25
°
β angle
120.86
°
γ angle
85.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTcNi
Tm
2.00 · 33.3%
Tc
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.3126
eV/atom
Corrected total energy
-43.1183
eV
Raw total energy
-43.1183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.1729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_59_spg109

Decomposition

TmNi2 TmTc2

Computed at

2025-04-16 16:54:11

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: agm069064010).

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 agm069064010
data_agm069064010
_cell_length_a     5.29400
_cell_length_b     5.29400
_cell_length_c     5.29400
_cell_angle_alpha  124.25161
_cell_angle_beta   120.85763
_cell_angle_gamma  85.65656
_cell_volume       100.42723
_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 0.62941 0.87941 0.75000 1.00000
  Tm2 Tm 0.37059 0.12059 0.25000 1.00000
  Tc1 Tc 0.00000 0.50000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
Get direct link