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DyY(TmIn)2

Alexandria ALEX

Alex-ID: agm045226511 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
DyY(TmIn)2
Alex-ID
agm045226511
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
335.56
ų
Cell a
5.1478
Å
Cell b
6.6801
Å
Cell c
9.7580
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY(TmIn)2
Dy
2.00 · 16.7%
Y
2.00 · 16.7%
Tm
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.3502
eV/atom
Corrected total energy
-55.3010
eV
Raw total energy
-55.3010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
11.2219
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

DyYIn DyTm3In2 Y2In

Computed at

2024-11-01 11:19:58.507000

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: agm045226511).

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 agm045226511
data_agm045226511
_cell_length_a     5.14775
_cell_length_b     6.68012
_cell_length_c     9.75804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.55528
_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 0.97262 0.96404 1.00000
  Dy2 Dy 0.00000 0.47262 0.03596 1.00000
  Y1 Y 0.50000 0.19335 0.18289 1.00000
  Y2 Y 0.50000 0.69335 0.81711 1.00000
  Tm1 Tm 0.50000 0.04286 0.53633 1.00000
  Tm2 Tm 0.00000 0.32218 0.68097 1.00000
  Tm3 Tm 0.50000 0.54286 0.46367 1.00000
  Tm4 Tm 0.00000 0.82218 0.31903 1.00000
  In1 In 0.00000 0.29690 0.36096 1.00000
  In2 In 0.50000 0.21768 0.85546 1.00000
  In3 In 0.00000 0.79690 0.63904 1.00000
  In4 In 0.50000 0.71768 0.14454 1.00000
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