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Tm2ScCu3

Alexandria ALEX

Alex-ID: agm034239456 · Space group: Cmmm (#65)

Basic Information

Formula
Tm2ScCu3
Alex-ID
agm034239456
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
114.47
ų
Cell a
7.5204
Å
Cell b
7.5204
Å
Cell c
3.3813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ScCu3
Tm
2.00 · 33.3%
Sc
1.00 · 16.7%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.2399
eV/atom
Corrected total energy
-29.1936
eV
Raw total energy
-29.1936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
4.3649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

ScCu TmCu

Computed at

2025-04-15 09:11:19

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: agm034239456).

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 agm034239456
data_agm034239456
_cell_length_a     7.52036
_cell_length_b     7.52036
_cell_length_c     3.38126
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.23138
_cell_volume       114.46760
_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 0.83383 0.16617 0.00000 1.00000
  Tm2 Tm 0.16617 0.83383 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.65925 0.34075 0.50000 1.00000
  Cu3 Cu 0.34075 0.65925 0.50000 1.00000
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