Navigation

HEAS Data Platform · Materials Science Database

Y6Tm2Zr

Alexandria ALEX

Alex-ID: agm005689635 · Space group: C2/c (#15)

Basic Information

Formula
Y6Tm2Zr
Alex-ID
agm005689635
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
563.73
ų
Cell a
6.3754
Å
Cell b
9.6853
Å
Cell c
9.6853
Å
α angle
73.22
°
β angle
81.92
°
γ angle
81.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Tm2Zr
Y
12.00 · 66.7%
Tm
4.00 · 22.2%
Zr
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
0.1556
eV/atom
Corrected total energy
-109.7375
eV
Raw total energy
-109.7375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
29.4578
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C6_1438_spg15

Decomposition

Y5Tm TmZr5 YTm2

Computed at

2023-07-10 15:28:53.098006

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: agm005689635).

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 agm005689635
data_agm005689635
_cell_length_a     6.37537
_cell_length_b     9.68531
_cell_length_c     9.68531
_cell_angle_alpha  73.21673
_cell_angle_beta   81.92318
_cell_angle_gamma  81.92319
_cell_volume       563.73032
_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 0.48848 0.66693 0.38413 1.00000
  Y2 Y 0.01152 0.61587 0.33307 1.00000
  Y3 Y 0.51152 0.33307 0.61587 1.00000
  Y4 Y 0.98848 0.38413 0.66693 1.00000
  Y5 Y 0.74466 0.94165 0.42452 1.00000
  Y6 Y 0.75534 0.57548 0.05835 1.00000
  Y7 Y 0.25534 0.05835 0.57548 1.00000
  Y8 Y 0.24466 0.42452 0.94165 1.00000
  Y9 Y 0.25524 0.78267 0.99277 1.00000
  Y10 Y 0.24476 0.00723 0.21733 1.00000
  Y11 Y 0.74476 0.21733 0.00723 1.00000
  Y12 Y 0.75524 0.99277 0.78267 1.00000
  Tm1 Tm 0.09238 0.72486 0.66784 1.00000
  Tm2 Tm 0.40762 0.33216 0.27514 1.00000
  Tm3 Tm 0.90762 0.27514 0.33216 1.00000
  Tm4 Tm 0.59238 0.66784 0.72486 1.00000
  Zr1 Zr 0.25000 0.12669 0.87331 1.00000
  Zr2 Zr 0.75000 0.87331 0.12669 1.00000
Get direct link