Navigation

HEAS Data Platform · Materials Science Database

Yb3Tm

Alexandria ALEX

Alex-ID: agm005488735 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Yb3Tm
Alex-ID
agm005488735
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
267.44
ų
Cell a
7.2326
Å
Cell b
7.2326
Å
Cell c
5.9036
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3Tm
Yb
6.00 · 75.0%
Tm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0625
eV/atom
Corrected total energy
-18.5990
eV
Raw total energy
-18.5990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
109.2242
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Yb3Tm

Computed at

2023-03-19 05:06:40.661422

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: agm005488735).

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 agm005488735
data_agm005488735
_cell_length_a     7.23259
_cell_length_b     7.23259
_cell_length_c     5.90356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       267.44363
_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
  Yb1 Yb 0.16925 0.33850 0.25000 1.00000
  Yb2 Yb 0.66150 0.83075 0.25000 1.00000
  Yb3 Yb 0.16925 0.83075 0.25000 1.00000
  Yb4 Yb 0.83075 0.66150 0.75000 1.00000
  Yb5 Yb 0.33850 0.16925 0.75000 1.00000
  Yb6 Yb 0.83075 0.16925 0.75000 1.00000
  Tm1 Tm 0.33333 0.66667 0.75000 1.00000
  Tm2 Tm 0.66667 0.33333 0.25000 1.00000
Get direct link