Navigation

HEAS Data Platform · Materials Science Database

DyY2TmIn2

Alexandria ALEX

Alex-ID: agm050671522 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
DyY2TmIn2
Alex-ID
agm050671522
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
339.59
ų
Cell a
5.1761
Å
Cell b
6.7094
Å
Cell c
9.7785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY2TmIn2
Dy
2.00 · 16.7%
Y
4.00 · 33.3%
Tm
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.3615
eV/atom
Corrected total energy
-59.4197
eV
Raw total energy
-59.4197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
11.5151
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D2_597_spg2

Decomposition

DyYIn DyTm3In2 Y2In

Computed at

2024-11-26 15:27:19.128778

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: agm050671522).

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 agm050671522
data_agm050671522
_cell_length_a     5.17607
_cell_length_b     6.70942
_cell_length_c     9.77852
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.59281
_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
  Dy1 Dy 0.00000 0.19584 0.82186 1.00000
  Dy2 Dy 0.00000 0.69584 0.17814 1.00000
  Y1 Y 0.00000 0.04057 0.46466 1.00000
  Y2 Y 0.50000 0.31977 0.31727 1.00000
  Y3 Y 0.00000 0.54057 0.53534 1.00000
  Y4 Y 0.50000 0.81977 0.68273 1.00000
  Tm1 Tm 0.50000 0.97534 0.03632 1.00000
  Tm2 Tm 0.50000 0.47534 0.96368 1.00000
  In1 In 0.50000 0.29644 0.64315 1.00000
  In2 In 0.00000 0.21764 0.14304 1.00000
  In3 In 0.50000 0.79644 0.35685 1.00000
  In4 In 0.00000 0.71764 0.85696 1.00000
Get direct link