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Pm4DyAs5

Alexandria ALEX

Alex-ID: agm062836032 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm4DyAs5
Alex-ID
agm062836032
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
264.71
ų
Cell a
15.2049
Å
Cell b
15.2049
Å
Cell c
15.2049
Å
α angle
164.07
°
β angle
164.07
°
γ angle
22.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4DyAs5
Pm
4.00 · 40.0%
Dy
1.00 · 10.0%
As
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.5254
eV/atom
Corrected total energy
-62.1082
eV
Raw total energy
-62.1082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
1.2431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_922_spg8

Decomposition

DyAs PmAs

Computed at

2025-03-02 06:37:08

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: agm062836032).

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 agm062836032
data_agm062836032
_cell_length_a     15.20486
_cell_length_b     15.20486
_cell_length_c     15.20486
_cell_angle_alpha  164.07116
_cell_angle_beta   164.07116
_cell_angle_gamma  22.60054
_cell_volume       264.70950
_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
  Pm1 Pm 0.40077 0.40077 0.00000 1.00000
  Pm2 Pm 0.80050 0.80050 0.00000 1.00000
  Pm3 Pm 0.19950 0.19950 0.00000 1.00000
  Pm4 Pm 0.59923 0.59923 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  As1 As 0.09844 0.09844 0.00000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.90156 0.90156 0.00000 1.00000
  As4 As 0.30018 0.30018 0.00000 1.00000
  As5 As 0.69982 0.69982 0.00000 1.00000
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