Navigation

HEAS Data Platform · Materials Science Database

Y7Tm5

Alexandria ALEX

Alex-ID: agm010154528 · Space group: Cm (#8)

Basic Information

Formula
Y7Tm5
Alex-ID
agm010154528
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
380.09
ų
Cell a
9.5678
Å
Cell b
9.5678
Å
Cell c
12.8350
Å
α angle
61.41
°
β angle
61.41
°
γ angle
21.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7Tm5
Y
7.00 · 58.3%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.0046
eV/atom
Corrected total energy
-67.6542
eV
Raw total energy
-67.6542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
19.4577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_15_spg8

Decomposition

Y5Tm YTm2

Computed at

2024-05-10 22:30:42.453170

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: agm010154528).

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 agm010154528
data_agm010154528
_cell_length_a     9.56781
_cell_length_b     9.56781
_cell_length_c     12.83501
_cell_angle_alpha  61.41409
_cell_angle_beta   61.41409
_cell_angle_gamma  21.74243
_cell_volume       380.09003
_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 0.97249 0.97249 0.00213 1.00000
  Y2 Y 0.61136 0.61136 0.75123 1.00000
  Y3 Y 0.13897 0.13897 0.49896 1.00000
  Y4 Y 0.77772 0.77772 0.24799 1.00000
  Y5 Y 0.94252 0.94252 0.75164 1.00000
  Y6 Y 0.47280 0.47280 0.49784 1.00000
  Y7 Y 0.80611 0.80611 0.50048 1.00000
  Tm1 Tm 0.30419 0.30419 0.00011 1.00000
  Tm2 Tm 0.11158 0.11158 0.24664 1.00000
  Tm3 Tm 0.63961 0.63961 0.00044 1.00000
  Tm4 Tm 0.27712 0.27712 0.75258 1.00000
  Tm5 Tm 0.44555 0.44555 0.24995 1.00000
Get direct link