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Pm4YAs5

Alexandria ALEX

Alex-ID: agm061962279 · Space group: Immm (#71)

Basic Information

Formula
Pm4YAs5
Alex-ID
agm061962279
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
265.06
ų
Cell a
11.1557
Å
Cell b
11.1557
Å
Cell c
11.1557
Å
α angle
158.23
°
β angle
148.97
°
γ angle
38.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4YAs5
Pm
4.00 · 40.0%
Y
1.00 · 10.0%
As
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.5293
eV/atom
Corrected total energy
-64.0064
eV
Raw total energy
-64.0064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
1.2245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

YAs PmAs

Computed at

2025-01-03 23:23:38

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: agm061962279).

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 agm061962279
data_agm061962279
_cell_length_a     11.15569
_cell_length_b     11.15569
_cell_length_c     11.15569
_cell_angle_alpha  158.22615
_cell_angle_beta   148.97423
_cell_angle_gamma  38.22465
_cell_volume       265.05908
_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 0.40044 0.40044 0.00000 1.00000
  Pm2 Pm 0.80109 0.80109 0.00000 1.00000
  Pm3 Pm 0.19891 0.19891 0.00000 1.00000
  Pm4 Pm 0.59956 0.59956 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  As1 As 0.09757 0.59757 0.50000 1.00000
  As2 As 0.29973 0.79973 0.50000 1.00000
  As3 As 0.70027 0.20027 0.50000 1.00000
  As4 As 0.50000 0.00000 0.50000 1.00000
  As5 As 0.90243 0.40243 0.50000 1.00000
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