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Pm2DyAs3

Alexandria ALEX

Alex-ID: agm033461467 · Space group: Immm (#71)

Basic Information

Formula
Pm2DyAs3
Alex-ID
agm033461467
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
157.16
ų
Cell a
7.2748
Å
Cell b
7.2748
Å
Cell c
7.2748
Å
α angle
146.48
°
β angle
131.75
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2DyAs3
Pm
2.00 · 33.3%
Dy
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-1.5246
eV/atom
Corrected total energy
-37.2010
eV
Raw total energy
-37.2010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
0.6509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1990_spg44

Decomposition

DyAs PmAs

Computed at

2025-02-22 02:47:41

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: agm033461467).

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 agm033461467
data_agm033461467
_cell_length_a     7.27481
_cell_length_b     7.27481
_cell_length_c     7.27481
_cell_angle_alpha  146.48004
_cell_angle_beta   131.75252
_cell_angle_gamma  60.02593
_cell_volume       157.16363
_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 0.83268 0.83268 0.00000 1.00000
  Pm2 Pm 0.16732 0.16732 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  As1 As 0.33721 0.83721 0.50000 1.00000
  As2 As 0.66279 0.16279 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
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