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Dy4Ho3Tl2

Alexandria ALEX

Alex-ID: agm003333201 · Space group: C2/m (#12)

Basic Information

Formula
Dy4Ho3Tl2
Alex-ID
agm003333201
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.20
ų
Cell a
5.3753
Å
Cell b
6.6065
Å
Cell c
10.1737
Å
α angle
122.42
°
β angle
90.00
°
γ angle
114.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Ho3Tl2
Dy
4.00 · 44.4%
Ho
3.00 · 33.3%
Tl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.1547
eV/atom
Corrected total energy
-38.2756
eV
Raw total energy
-38.2756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_139_spg2

Decomposition

Dy5(HoTl)4 Dy5Ho Dy2Ho7

Computed at

2022-02-01 21:50:12.604721

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: agm003333201).

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 agm003333201
data_agm003333201
_cell_length_a     5.37530
_cell_length_b     6.60646
_cell_length_c     10.17366
_cell_angle_alpha  122.42483
_cell_angle_beta   90.00000
_cell_angle_gamma  114.00532
_cell_volume       267.20187
_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 0.73285 0.46570 0.08203 1.00000
  Dy2 Dy 0.26715 0.53430 0.91797 1.00000
  Dy3 Dy 0.90160 0.80321 0.57164 1.00000
  Dy4 Dy 0.09840 0.19679 0.42836 1.00000
  Ho1 Ho 0.64565 0.29130 0.67879 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.35435 0.70870 0.32121 1.00000
  Tl1 Tl 0.58499 0.16999 0.25396 1.00000
  Tl2 Tl 0.41501 0.83001 0.74604 1.00000
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