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DyTm2Au3

Alexandria ALEX

Alex-ID: agm013524136 · Space group: Cmmm (#65)

Basic Information

Formula
DyTm2Au3
Alex-ID
agm013524136
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
272.66
ų
Cell a
7.9303
Å
Cell b
7.9303
Å
Cell c
7.2268
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm2Au3
Dy
2.00 · 16.7%
Tm
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.8805
eV/atom
Corrected total energy
-57.3231
eV
Raw total energy
-57.3231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
6.3694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

TmAu DyAu

Computed at

2025-04-15 05:22:58

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: agm013524136).

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 agm013524136
data_agm013524136
_cell_length_a     7.93033
_cell_length_b     7.93033
_cell_length_c     7.22677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.13567
_cell_volume       272.66037
_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 0.83362 0.16638 0.50000 1.00000
  Dy2 Dy 0.16638 0.83362 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.83295 0.16705 0.00000 1.00000
  Tm4 Tm 0.16705 0.83295 0.00000 1.00000
  Au1 Au 0.33489 0.66511 0.24495 1.00000
  Au2 Au 0.00000 0.00000 0.75304 1.00000
  Au3 Au 0.66511 0.33489 0.75505 1.00000
  Au4 Au 0.33489 0.66511 0.75505 1.00000
  Au5 Au 0.66511 0.33489 0.24495 1.00000
  Au6 Au 0.00000 0.00000 0.24696 1.00000
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