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DyTmFe

Alexandria ALEX

Alex-ID: agm015802289 · Space group: C2/m (#12)

Basic Information

Formula
DyTmFe
Alex-ID
agm015802289
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.37
ų
Cell a
3.6229
Å
Cell b
5.6596
Å
Cell c
7.4928
Å
α angle
102.43
°
β angle
103.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTmFe
Dy
2.00 · 33.3%
Tm
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.0303
eV/atom
Corrected total energy
-35.2577
eV
Raw total energy
-35.2577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
6.9991
Total magnetisation
2.5010
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Dy5Tm DyTm5 TmFe2

Computed at

2025-04-14 10:31:17

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: agm015802289).

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 agm015802289
data_agm015802289
_cell_length_a     3.62294
_cell_length_b     5.65955
_cell_length_c     7.49284
_cell_angle_alpha  102.43499
_cell_angle_beta   103.97458
_cell_angle_gamma  89.99681
_cell_volume       145.37137
_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 0.42219 0.70717 0.84615 1.00000
  Dy2 Dy 0.57781 0.29283 0.15385 1.00000
  Tm1 Tm 0.15720 0.83491 0.31403 1.00000
  Tm2 Tm 0.84280 0.16509 0.68597 1.00000
  Fe1 Fe 0.76660 0.61948 0.53348 1.00000
  Fe2 Fe 0.23340 0.38052 0.46652 1.00000
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