Navigation

HEAS Data Platform · Materials Science Database

Dy3TmMg3

Alexandria ALEX

Alex-ID: agm005993320 · Space group: Cmmm (#65)

Basic Information

Formula
Dy3TmMg3
Alex-ID
agm005993320
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
408.94
ų
Cell a
7.6837
Å
Cell b
7.6837
Å
Cell c
6.9333
Å
α angle
89.98
°
β angle
89.98
°
γ angle
92.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3TmMg3
Dy
6.00 · 42.9%
Tm
2.00 · 14.3%
Mg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1594
eV/atom
Formation energy
0.0872
eV/atom
Corrected total energy
-44.9116
eV
Raw total energy
-44.9116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
13.3669
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

DyTmMg DyMg

Computed at

2023-08-06 06:41:57.053954

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: agm005993320).

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 agm005993320
data_agm005993320
_cell_length_a     7.68369
_cell_length_b     7.68369
_cell_length_c     6.93332
_cell_angle_alpha  89.98335
_cell_angle_beta   89.98334
_cell_angle_gamma  92.53385
_cell_volume       408.93659
_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 1.00000 1.00000 0.75377 1.00000
  Dy2 Dy 0.49982 0.00015 0.25159 1.00000
  Dy3 Dy 0.00015 0.49982 0.25159 1.00000
  Dy4 Dy 0.50018 0.99985 0.74841 1.00000
  Dy5 Dy 0.99985 0.50018 0.74841 1.00000
  Dy6 Dy 0.00000 0.00000 0.24623 1.00000
  Tm1 Tm 0.30932 0.30932 0.99954 1.00000
  Tm2 Tm 0.69068 0.69068 0.00046 1.00000
  Mg1 Mg 0.27618 0.27618 0.49990 1.00000
  Mg2 Mg 0.31550 0.68450 0.50000 1.00000
  Mg3 Mg 0.68450 0.31550 0.50000 1.00000
  Mg4 Mg 0.25613 0.74387 1.00000 1.00000
  Mg5 Mg 0.74387 0.25613 0.00000 1.00000
  Mg6 Mg 0.72382 0.72382 0.50010 1.00000
Get direct link