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DyTm2Ag3

Alexandria ALEX

Alex-ID: agm033184593 · Space group: P-3m1 (#164)

Basic Information

Formula
DyTm2Ag3
Alex-ID
agm033184593
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
281.16
ų
Cell a
5.0941
Å
Cell b
5.0941
Å
Cell c
12.5110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm2Ag3
Dy
2.00 · 16.7%
Tm
4.00 · 33.3%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.3351
eV/atom
Corrected total energy
-48.2224
eV
Raw total energy
-48.2224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
4.7684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

DyTm2Ag3

Computed at

2024-11-03 07:15:55.330975

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: agm033184593).

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 agm033184593
data_agm033184593
_cell_length_a     5.09410
_cell_length_b     5.09410
_cell_length_c     12.51100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       281.16267
_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 0.33333 0.66667 0.66697 1.00000
  Dy2 Dy 0.66667 0.33333 0.33303 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.33333 0.66667 0.16541 1.00000
  Tm3 Tm 0.66667 0.33333 0.83459 1.00000
  Tm4 Tm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.33333 0.66667 0.41659 1.00000
  Ag2 Ag 0.66667 0.33333 0.08188 1.00000
  Ag3 Ag 0.00000 0.00000 0.75196 1.00000
  Ag4 Ag 0.00000 0.00000 0.24804 1.00000
  Ag5 Ag 0.33333 0.66667 0.91812 1.00000
  Ag6 Ag 0.66667 0.33333 0.58341 1.00000
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