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Dy3Er2TmAs6

Alexandria ALEX

Alex-ID: agm040954403 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Er2TmAs6
Alex-ID
agm040954403
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.83
ų
Cell a
7.0965
Å
Cell b
7.0965
Å
Cell c
7.0950
Å
α angle
80.42
°
β angle
99.58
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er2TmAs6
Dy
3.00 · 25.0%
Er
2.00 · 16.7%
Tm
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.5250
eV/atom
Corrected total energy
-73.6053
eV
Raw total energy
-73.6053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5002
eV
DOS at Fermi level
1.8934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

ErTmAs2 Dy3ErAs4

Computed at

2025-01-03 23:21:40

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: agm040954403).

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 agm040954403
data_agm040954403
_cell_length_a     7.09648
_cell_length_b     7.09648
_cell_length_c     7.09503
_cell_angle_alpha  80.41614
_cell_angle_beta   99.58386
_cell_angle_gamma  60.01484
_cell_volume       291.82896
_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 0.16687 0.16687 0.50000 1.00000
  Dy2 Dy 0.83313 0.83313 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33340 0.33340 0.00000 1.00000
  Er2 Er 0.66660 0.66660 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  As1 As 0.41506 0.91765 0.24717 1.00000
  As2 As 0.25016 0.74984 0.75258 1.00000
  As3 As 0.58494 0.08235 0.75283 1.00000
  As4 As 0.08235 0.58494 0.24717 1.00000
  As5 As 0.74984 0.25016 0.24742 1.00000
  As6 As 0.91765 0.41506 0.75283 1.00000
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