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Dy3Tm3Ti2

Alexandria ALEX

Alex-ID: agm009740163 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Dy3Tm3Ti2
Alex-ID
agm009740163
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
215.31
ų
Cell a
4.7732
Å
Cell b
4.7576
Å
Cell c
9.4816
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Tm3Ti2
Dy
3.00 · 37.5%
Tm
3.00 · 37.5%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1997
eV/atom
Formation energy
0.1955
eV/atom
Corrected total energy
-41.4519
eV
Raw total energy
-41.4519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
12.5499
Total magnetisation
1.7334
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

Dy5Tm DyTm5 Ti

Computed at

2024-06-27 23:52:25.190820

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: agm009740163).

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 agm009740163
data_agm009740163
_cell_length_a     4.77319
_cell_length_b     4.75755
_cell_length_c     9.48155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.31395
_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 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.24934 1.00000
  Tm2 Tm 0.50000 0.50000 0.75066 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.24897 1.00000
  Ti2 Ti 0.00000 0.00000 0.75103 1.00000
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