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Dy3(Tm2In)2

Alexandria ALEX

Alex-ID: agm003333282 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(Tm2In)2
Alex-ID
agm003333282
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.30
ų
Cell a
5.2388
Å
Cell b
6.7597
Å
Cell c
9.3511
Å
α angle
59.38
°
β angle
73.75
°
γ angle
67.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(Tm2In)2
Dy
3.00 · 33.3%
Tm
4.00 · 44.4%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.1905
eV/atom
Corrected total energy
-38.9513
eV
Raw total energy
-38.9513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.5290
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

A2B3C4_293_spg12

Decomposition

DyTm3In2 DyTm5 Dy2In

Computed at

2022-01-29 15:14:31.622381

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: agm003333282).

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 agm003333282
data_agm003333282
_cell_length_a     5.23883
_cell_length_b     6.75971
_cell_length_c     9.35105
_cell_angle_alpha  59.37921
_cell_angle_beta   73.75229
_cell_angle_gamma  67.21076
_cell_volume       261.30221
_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 0.57449 0.19520 0.65610 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.42551 0.80480 0.34390 1.00000
  Tm1 Tm 0.33086 0.37172 0.96637 1.00000
  Tm2 Tm 0.87723 0.58735 0.65814 1.00000
  Tm3 Tm 0.12277 0.41265 0.34186 1.00000
  Tm4 Tm 0.66914 0.62828 0.03363 1.00000
  In1 In 0.78563 0.11063 0.31753 1.00000
  In2 In 0.21437 0.88937 0.68247 1.00000
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