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HEAS Data Platform · Materials Science Database

Y6TmSc

Alexandria ALEX

Alex-ID: agm005758020 · Space group: P-1 (#2)

Basic Information

Formula
Y6TmSc
Alex-ID
agm005758020
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
253.12
ų
Cell a
6.7693
Å
Cell b
6.4747
Å
Cell c
6.9060
Å
α angle
103.35
°
β angle
59.71
°
γ angle
92.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6TmSc
Y
6.00 · 75.0%
Tm
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2146
eV/atom
Formation energy
0.2093
eV/atom
Corrected total energy
-47.9066
eV
Raw total energy
-47.9066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
14.6452
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_724_spg2

Decomposition

Y15Tm Y5Tm Sc

Computed at

2023-07-25 02:57:14.077509

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: agm005758020).

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 agm005758020
data_agm005758020
_cell_length_a     6.76930
_cell_length_b     6.47469
_cell_length_c     6.90603
_cell_angle_alpha  103.34608
_cell_angle_beta   59.70984
_cell_angle_gamma  92.02855
_cell_volume       253.11923
_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
  Y1 Y 0.09099 0.73986 0.48719 1.00000
  Y2 Y 0.56381 0.77063 0.52958 1.00000
  Y3 Y 0.43619 0.22937 0.47042 1.00000
  Y4 Y 0.90901 0.26014 0.51281 1.00000
  Y5 Y 0.55953 0.75165 0.00253 1.00000
  Y6 Y 0.44047 0.24835 0.99747 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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