Navigation

HEAS Data Platform · Materials Science Database

CeDy(TmSc2)2

Alexandria ALEX

Alex-ID: agm004863363 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeDy(TmSc2)2
Alex-ID
agm004863363
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
218.31
ų
Cell a
4.8841
Å
Cell b
4.8793
Å
Cell c
10.3783
Å
α angle
61.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy(TmSc2)2
Ce
1.00 · 12.5%
Dy
1.00 · 12.5%
Tm
2.00 · 25.0%
Sc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
0.0624
eV/atom
Corrected total energy
-44.3072
eV
Raw total energy
-44.3072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.5612
Total magnetisation
0.4080
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Dy5Tm DyTm5 Ce Sc

Computed at

2023-01-29 01:17:44.700136

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: agm004863363).

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 agm004863363
data_agm004863363
_cell_length_a     4.88405
_cell_length_b     4.87933
_cell_length_c     10.37829
_cell_angle_alpha  61.97002
_cell_angle_beta   89.99994
_cell_angle_gamma  89.99979
_cell_volume       218.31345
_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 0.49999 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.75302 0.74705 1.00000
  Sc2 Sc 1.00000 0.24698 0.25294 1.00000
  Sc3 Sc 0.50000 0.74691 0.25308 1.00000
  Sc4 Sc 0.50000 0.25310 0.74692 1.00000
Get direct link