Navigation

HEAS Data Platform · Materials Science Database

Tm2Sc3Cu4

Alexandria ALEX

Alex-ID: agm005682373 · Space group: P2_1/c (#14)

Basic Information

Formula
Tm2Sc3Cu4
Alex-ID
agm005682373
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
358.35
ų
Cell a
6.8109
Å
Cell b
8.1015
Å
Cell c
6.8882
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Sc3Cu4
Tm
4.00 · 22.2%
Sc
6.00 · 33.3%
Cu
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.1856
eV/atom
Corrected total energy
-92.4958
eV
Raw total energy
-92.4958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Sc2Cu ScCu TmCu

Computed at

2023-06-28 06:55:26.050157

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: agm005682373).

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 agm005682373
data_agm005682373
_cell_length_a     6.81092
_cell_length_b     8.10149
_cell_length_c     6.88821
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.46743
_cell_volume       358.35305
_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 0.55641 0.19029 0.32459 1.00000
  Tm2 Tm 0.94359 0.80971 0.82459 1.00000
  Tm3 Tm 0.44359 0.80971 0.67541 1.00000
  Tm4 Tm 0.05641 0.19029 0.17541 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.72556 0.23838 0.82452 1.00000
  Sc4 Sc 0.77444 0.76162 0.32452 1.00000
  Sc5 Sc 0.27444 0.76162 0.17548 1.00000
  Sc6 Sc 0.22556 0.23838 0.67548 1.00000
  Cu1 Cu 0.84843 0.06545 0.53441 1.00000
  Cu2 Cu 0.65157 0.93455 0.03441 1.00000
  Cu3 Cu 0.15157 0.93455 0.46559 1.00000
  Cu4 Cu 0.34843 0.06545 0.96559 1.00000
  Cu5 Cu 0.87536 0.49386 0.12657 1.00000
  Cu6 Cu 0.62464 0.50614 0.62657 1.00000
  Cu7 Cu 0.12464 0.50614 0.87343 1.00000
  Cu8 Cu 0.37536 0.49386 0.37343 1.00000
Get direct link