Navigation

HEAS Data Platform · Materials Science Database

CeY2(TmSb2)3

Alexandria ALEX

Alex-ID: agm042855413 · Space group: C2/m (#12)

Basic Information

Formula
CeY2(TmSb2)3
Alex-ID
agm042855413
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.21
ų
Cell a
7.5912
Å
Cell b
7.5912
Å
Cell c
7.5924
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY2(TmSb2)3
Ce
1.00 · 8.3%
Y
2.00 · 16.7%
Tm
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.0979
eV/atom
Corrected total energy
-70.1841
eV
Raw total energy
-70.1841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
6.1291
Total magnetisation
0.6717
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ce3Y2TmSb6 CeY2Sb3 YTm3Sb4

Computed at

2024-12-12 09:36:06

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: agm042855413).

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 agm042855413
data_agm042855413
_cell_length_a     7.59121
_cell_length_b     7.59121
_cell_length_c     7.59236
_cell_angle_alpha  80.39784
_cell_angle_beta   99.60216
_cell_angle_gamma  60.00300
_cell_volume       357.20955
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33291 0.33291 0.00000 1.00000
  Y2 Y 0.66709 0.66709 0.00000 1.00000
  Tm1 Tm 0.16526 0.16526 0.50000 1.00000
  Tm2 Tm 0.83474 0.83474 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.42132 0.91444 0.25636 1.00000
  Sb2 Sb 0.25130 0.74870 0.74577 1.00000
  Sb3 Sb 0.57868 0.08556 0.74364 1.00000
  Sb4 Sb 0.08556 0.57868 0.25636 1.00000
  Sb5 Sb 0.74870 0.25130 0.25423 1.00000
  Sb6 Sb 0.91444 0.42132 0.74364 1.00000
Get direct link