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Tm3(ScCu)2

Alexandria ALEX

Alex-ID: agm009634705 · Space group: C2/m (#12)

Basic Information

Formula
Tm3(ScCu)2
Alex-ID
agm009634705
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.79
ų
Cell a
6.2042
Å
Cell b
6.2042
Å
Cell c
8.7926
Å
α angle
64.46
°
β angle
64.46
°
γ angle
32.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(ScCu)2
Tm
3.00 · 42.9%
Sc
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.1037
eV/atom
Corrected total energy
-35.1237
eV
Raw total energy
-35.1237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
10.3879
Total magnetisation
0.8208
μB

Additional Information

Prototype ID

A2B2C3_544_spg12

Decomposition

Sc2Cu Tm TmCu

Computed at

2024-04-01 01:03:14

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: agm009634705).

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 agm009634705
data_agm009634705
_cell_length_a     6.20415
_cell_length_b     6.20415
_cell_length_c     8.79263
_cell_angle_alpha  64.46334
_cell_angle_beta   64.46334
_cell_angle_gamma  32.57183
_cell_volume       162.79353
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.65193 0.65193 0.19531 1.00000
  Tm3 Tm 0.34807 0.34807 0.80469 1.00000
  Sc1 Sc 0.11489 0.11489 0.55382 1.00000
  Sc2 Sc 0.88511 0.88511 0.44618 1.00000
  Cu1 Cu 0.67126 0.67126 0.75848 1.00000
  Cu2 Cu 0.32874 0.32874 0.24152 1.00000
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