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Dy3(Ho2Tm)2

Alexandria ALEX

Alex-ID: agm003333754 · Space group: C2/c (#15)

Basic Information

Formula
Dy3(Ho2Tm)2
Alex-ID
agm003333754
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
553.17
ų
Cell a
6.0470
Å
Cell b
11.1204
Å
Cell c
11.1204
Å
α angle
61.88
°
β angle
62.16
°
γ angle
62.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(Ho2Tm)2
Dy
6.00 · 33.3%
Ho
8.00 · 44.4%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
0.1050
eV/atom
Corrected total energy
-80.2460
eV
Raw total energy
-80.2460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.1680
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Dy5Ho HoTm5 Dy2Ho7

Computed at

2022-02-01 21:54:05.081958

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: agm003333754).

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 agm003333754
data_agm003333754
_cell_length_a     6.04695
_cell_length_b     11.12042
_cell_length_c     11.12042
_cell_angle_alpha  61.88302
_cell_angle_beta   62.15572
_cell_angle_gamma  62.15572
_cell_volume       553.16839
_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 0.74582 0.07038 0.26399 1.00000
  Dy2 Dy 0.75418 0.73601 0.92962 1.00000
  Dy3 Dy 0.25418 0.92962 0.73601 1.00000
  Dy4 Dy 0.24582 0.26399 0.07038 1.00000
  Dy5 Dy 0.25000 0.59682 0.40318 1.00000
  Dy6 Dy 0.75000 0.40318 0.59682 1.00000
  Ho1 Ho 0.42108 0.90502 0.18740 1.00000
  Ho2 Ho 0.07892 0.81260 0.09498 1.00000
  Ho3 Ho 0.57892 0.09498 0.81260 1.00000
  Ho4 Ho 0.92108 0.18740 0.90502 1.00000
  Ho5 Ho 0.07754 0.14623 0.42966 1.00000
  Ho6 Ho 0.42246 0.57034 0.85377 1.00000
  Ho7 Ho 0.92246 0.85377 0.57034 1.00000
  Ho8 Ho 0.57754 0.42966 0.14623 1.00000
  Tm1 Tm 0.42108 0.23970 0.52074 1.00000
  Tm2 Tm 0.07892 0.47925 0.76030 1.00000
  Tm3 Tm 0.57892 0.76030 0.47926 1.00000
  Tm4 Tm 0.92108 0.52075 0.23970 1.00000
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