Navigation

HEAS Data Platform · Materials Science Database

Dy2TmIn4

Alexandria ALEX

Alex-ID: agm005986237 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2TmIn4
Alex-ID
agm005986237
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
198.35
ų
Cell a
5.2265
Å
Cell b
5.2265
Å
Cell c
8.1477
Å
α angle
108.71
°
β angle
108.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TmIn4
Tm
1.00 · 14.3%
In
4.00 · 57.1%
Dy
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-0.2916
eV/atom
Corrected total energy
-26.7985
eV
Raw total energy
-26.7985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4614
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C4_2702_spg139

Decomposition

DyTm2In3 Dy3In5

Computed at

2023-09-30 08:39:54

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: agm005986237).

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 agm005986237
data_agm005986237
_cell_length_a     5.22655
_cell_length_b     5.22655
_cell_length_c     8.14766
_cell_angle_alpha  108.70764
_cell_angle_beta   108.70764
_cell_angle_gamma  90.00001
_cell_volume       198.35466
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.38638 0.88638 0.77276 1.00000
  In2 In 0.88638 0.38638 0.77276 1.00000
  In3 In 0.61362 0.11362 0.22724 1.00000
  In4 In 0.11362 0.61362 0.22724 1.00000
  Dy1 Dy 0.75004 0.75004 0.50009 1.00000
  Dy2 Dy 0.24996 0.24996 0.49991 1.00000
Get direct link