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TmScTc

Alexandria ALEX

Alex-ID: agm005651403 · Space group: Pnma (#62)

Basic Information

Formula
TmScTc
Alex-ID
agm005651403
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
264.24
ų
Cell a
4.9411
Å
Cell b
6.4354
Å
Cell c
8.3100
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmScTc
Tm
4.00 · 33.3%
Sc
4.00 · 33.3%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1492
eV/atom
Formation energy
-0.0495
eV/atom
Corrected total energy
-85.2705
eV
Raw total energy
-85.2705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0886
eV
DOS at Fermi level
8.5789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

Tm2ScTc Sc3Tc ScTc2

Computed at

2023-06-18 10:03:36.913115

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: agm005651403).

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 agm005651403
data_agm005651403
_cell_length_a     4.94113
_cell_length_b     6.43537
_cell_length_c     8.31002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.24205
_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 0.25000 0.82250 0.45058 1.00000
  Tm2 Tm 0.75000 0.32250 0.04942 1.00000
  Tm3 Tm 0.25000 0.67750 0.95058 1.00000
  Tm4 Tm 0.75000 0.17750 0.54942 1.00000
  Sc1 Sc 0.75000 0.86448 0.18621 1.00000
  Sc2 Sc 0.75000 0.63552 0.68621 1.00000
  Sc3 Sc 0.25000 0.13552 0.81379 1.00000
  Sc4 Sc 0.25000 0.36448 0.31379 1.00000
  Tc1 Tc 0.75000 0.55589 0.37362 1.00000
  Tc2 Tc 0.75000 0.94411 0.87362 1.00000
  Tc3 Tc 0.25000 0.05589 0.12638 1.00000
  Tc4 Tc 0.25000 0.44411 0.62638 1.00000
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