Navigation

HEAS Data Platform · Materials Science Database

CaY2TmIn4

Alexandria ALEX

Alex-ID: agm044666827 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaY2TmIn4
Alex-ID
agm044666827
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
214.07
ų
Cell a
5.3500
Å
Cell b
5.3500
Å
Cell c
7.4792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY2TmIn4
Ca
1.00 · 12.5%
Y
2.00 · 25.0%
Tm
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.4478
eV/atom
Corrected total energy
-34.0608
eV
Raw total energy
-34.0608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_262_spg65

Decomposition

Ca2YIn3 YIn YTm2In3

Computed at

2025-03-18 10:03:49

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: agm044666827).

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 agm044666827
data_agm044666827
_cell_length_a     5.34999
_cell_length_b     5.34999
_cell_length_c     7.47919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.07243
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.74861 1.00000
  In2 In 0.50000 0.00000 0.25139 1.00000
  In3 In 0.00000 0.50000 0.74861 1.00000
  In4 In 0.00000 0.50000 0.25139 1.00000
Get direct link