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Dy2TmPaAs4

Alexandria ALEX

Alex-ID: agm017285405 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Dy2TmPaAs4
Alex-ID
agm017285405
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
193.92
ų
Cell a
7.0871
Å
Cell b
7.0871
Å
Cell c
7.0871
Å
α angle
131.78
°
β angle
131.78
°
γ angle
70.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TmPaAs4
Dy
2.00 · 25.0%
Tm
1.00 · 12.5%
Pa
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-1.4082
eV/atom
Corrected total energy
-53.0411
eV
Raw total energy
-53.0411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
5.0732
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

Tm5PaAs6 Dy5PaAs6 PaAs

Computed at

2025-06-30 18:22:00

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: agm017285405).

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 agm017285405
data_agm017285405
_cell_length_a     7.08708
_cell_length_b     7.08708
_cell_length_c     7.08708
_cell_angle_alpha  131.78248
_cell_angle_beta   131.78248
_cell_angle_gamma  70.57279
_cell_volume       193.91865
_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 0.00000 0.00000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  As1 As 0.74641 0.74641 0.00000 1.00000
  As2 As 0.25359 0.25359 0.00000 1.00000
  As3 As 0.49851 0.99851 0.50000 1.00000
  As4 As 0.00149 0.50149 0.50000 1.00000
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