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Pm2YAu3

Alexandria ALEX

Alex-ID: agm005709461 · Space group: Cmmm (#65)

Basic Information

Formula
Pm2YAu3
Alex-ID
agm005709461
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
295.32
ų
Cell a
3.6437
Å
Cell b
5.1834
Å
Cell c
15.6364
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2YAu3
Pm
4.00 · 33.3%
Y
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.8060
eV/atom
Corrected total energy
-61.2652
eV
Raw total energy
-61.2652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
7.8557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_855_spg65

Decomposition

YAu PmAu

Computed at

2023-08-25 09:51:20.461331

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: agm005709461).

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 agm005709461
data_agm005709461
_cell_length_a     3.64371
_cell_length_b     5.18344
_cell_length_c     15.63642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.32424
_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 0.99942 0.00000 0.66716 1.00000
  Pm2 Pm 0.99942 0.00000 0.33284 1.00000
  Pm3 Pm 0.00058 0.50000 0.16716 1.00000
  Pm4 Pm 0.00058 0.50000 0.83284 1.00000
  Y1 Y 0.99921 0.50000 0.50000 1.00000
  Y2 Y 0.00079 0.00000 0.00000 1.00000
  Au1 Au 0.49834 0.50000 0.66002 1.00000
  Au2 Au 0.50049 0.00000 0.50000 1.00000
  Au3 Au 0.49834 0.50000 0.33998 1.00000
  Au4 Au 0.50166 0.00000 0.16002 1.00000
  Au5 Au 0.49951 0.50000 0.00000 1.00000
  Au6 Au 0.50166 0.00000 0.83998 1.00000
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