Navigation

HEAS Data Platform · Materials Science Database

Y2Tm7

Alexandria ALEX

Alex-ID: agm009256471 · Space group: C2/m (#12)

Basic Information

Formula
Y2Tm7
Alex-ID
agm009256471
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.47
ų
Cell a
8.7022
Å
Cell b
8.7022
Å
Cell c
9.4381
Å
α angle
77.73
°
β angle
77.73
°
γ angle
23.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Tm7
Y
2.00 · 22.2%
Tm
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
0.0292
eV/atom
Corrected total energy
-43.9634
eV
Raw total energy
-43.9634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.7913
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

A2B7_146_spg1

Decomposition

YTm7 YTm2

Computed at

2024-05-28 02:23:21.257635

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: agm009256471).

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 agm009256471
data_agm009256471
_cell_length_a     8.70216
_cell_length_b     8.70216
_cell_length_c     9.43812
_cell_angle_alpha  77.72747
_cell_angle_beta   77.72747
_cell_angle_gamma  23.43427
_cell_volume       277.46595
_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 0.81797 0.81797 0.25200 1.00000
  Y2 Y 0.18203 0.18203 0.74800 1.00000
  Tm1 Tm 0.48292 0.48292 0.32507 1.00000
  Tm2 Tm 0.51708 0.51708 0.67493 1.00000
  Tm3 Tm 0.66295 0.66295 0.07491 1.00000
  Tm4 Tm 0.33705 0.33705 0.92509 1.00000
  Tm5 Tm 0.85578 0.85578 0.59572 1.00000
  Tm6 Tm 0.14422 0.14422 0.40428 1.00000
  Tm7 Tm 0.00000 0.00000 0.00000 1.00000
Get direct link