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DyHo(ErTl)2

Alexandria ALEX

Alex-ID: agm050643976 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
DyHo(ErTl)2
Alex-ID
agm050643976
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
340.53
ų
Cell a
5.0630
Å
Cell b
6.7702
Å
Cell c
9.9344
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHo(ErTl)2
Dy
2.00 · 16.7%
Ho
2.00 · 16.7%
Er
4.00 · 33.3%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.2629
eV/atom
Corrected total energy
-49.2356
eV
Raw total energy
-49.2356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
11.7771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

Er9Tl4 Ho3Er2Tl3 HoEr5 Dy3Er2Tl3

Computed at

2024-12-08 07:35:23

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: agm050643976).

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 agm050643976
data_agm050643976
_cell_length_a     5.06303
_cell_length_b     6.77019
_cell_length_c     9.93438
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.52778
_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 0.00000 0.18150 0.31229 1.00000
  Dy2 Dy 0.00000 0.68150 0.68771 1.00000
  Ho1 Ho 0.50000 0.96201 0.54072 1.00000
  Ho2 Ho 0.50000 0.46201 0.45928 1.00000
  Er1 Er 0.00000 0.05366 0.95954 1.00000
  Er2 Er 0.50000 0.33480 0.81251 1.00000
  Er3 Er 0.00000 0.55366 0.04046 1.00000
  Er4 Er 0.50000 0.83480 0.18749 1.00000
  Tl1 Tl 0.50000 0.29981 0.13179 1.00000
  Tl2 Tl 0.00000 0.21430 0.63548 1.00000
  Tl3 Tl 0.50000 0.79981 0.86821 1.00000
  Tl4 Tl 0.00000 0.71430 0.36452 1.00000
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