Navigation

HEAS Data Platform · Materials Science Database

Dy3Tm5Mg2

Alexandria ALEX

Alex-ID: agm003344950 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Dy3Tm5Mg2
Alex-ID
agm003344950
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
622.03
ų
Cell a
6.2292
Å
Cell b
10.5916
Å
Cell c
10.5916
Å
α angle
96.83
°
β angle
72.90
°
γ angle
72.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Tm5Mg2
Dy
6.00 · 30.0%
Tm
10.00 · 50.0%
Mg
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3652
eV/atom
Formation energy
0.3248
eV/atom
Corrected total energy
-72.2204
eV
Raw total energy
-72.2204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
30.5593
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B3C5_101_spg72

Decomposition

DyTmMg DyTm5 Dy2Mg

Computed at

2022-02-02 11:06:43.881680

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: agm003344950).

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 agm003344950
data_agm003344950
_cell_length_a     6.22917
_cell_length_b     10.59155
_cell_length_c     10.59155
_cell_angle_alpha  96.82839
_cell_angle_beta   72.89867
_cell_angle_gamma  72.89864
_cell_volume       622.02693
_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 0.25000 0.00000 0.00000 1.00000
  Dy2 Dy 0.75000 0.00000 0.00000 1.00000
  Dy3 Dy 0.40096 0.35091 0.84718 1.00000
  Dy4 Dy 0.59904 0.64909 0.15282 1.00000
  Dy5 Dy 0.90096 0.84718 0.35091 1.00000
  Dy6 Dy 0.09904 0.15282 0.64909 1.00000
  Tm1 Tm 0.25000 0.50000 0.50000 1.00000
  Tm2 Tm 0.75000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50027 0.74973 0.74973 1.00000
  Tm4 Tm 0.99973 0.25027 0.25027 1.00000
  Tm5 Tm 0.49973 0.25027 0.25027 1.00000
  Tm6 Tm 0.00027 0.74973 0.74973 1.00000
  Tm7 Tm 0.14523 0.51423 0.19531 1.00000
  Tm8 Tm 0.85477 0.48577 0.80469 1.00000
  Tm9 Tm 0.64523 0.19531 0.51423 1.00000
  Tm10 Tm 0.35477 0.80469 0.48577 1.00000
  Mg1 Mg 0.14264 0.70576 0.00897 1.00000
  Mg2 Mg 0.85736 0.29424 0.99103 1.00000
  Mg3 Mg 0.64264 0.00897 0.70576 1.00000
  Mg4 Mg 0.35736 0.99103 0.29424 1.00000
Get direct link