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DyEr2TmAs4

Alexandria ALEX

Alex-ID: agm033156578 · Space group: Imma (#74)

Basic Information

Formula
DyEr2TmAs4
Alex-ID
agm033156578
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
385.85
ų
Cell a
8.1716
Å
Cell b
8.1716
Å
Cell c
8.1716
Å
α angle
120.01
°
β angle
119.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr2TmAs4
Dy
2.00 · 12.5%
Er
4.00 · 25.0%
Tm
2.00 · 12.5%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.5194
eV/atom
Corrected total energy
-97.9084
eV
Raw total energy
-97.9084
eV

Electronic Structure

Indirect band gap
0.0010
eV
Direct band gap
0.0013
eV
DOS at Fermi level
2.9459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

ErTmAs2 Dy3ErAs4 DyEr2As3

Computed at

2025-01-30 16:24:48

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: agm033156578).

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 agm033156578
data_agm033156578
_cell_length_a     8.17158
_cell_length_b     8.17158
_cell_length_c     8.17158
_cell_angle_alpha  120.00547
_cell_angle_beta   119.98846
_cell_angle_gamma  90.00526
_cell_volume       385.85452
_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 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75193 0.75039 0.00154 1.00000
  As2 As 0.24885 0.75039 0.49846 1.00000
  As3 As 0.75115 0.24961 0.50154 1.00000
  As4 As 0.24807 0.24961 0.99846 1.00000
  As5 As 0.75076 0.24991 0.99915 1.00000
  As6 As 0.75076 0.75162 0.50085 1.00000
  As7 As 0.24924 0.24838 0.49915 1.00000
  As8 As 0.24924 0.75009 0.00085 1.00000
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