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Pm4AgAu2

Alexandria ALEX

Alex-ID: agm005992283 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm4AgAu2
Alex-ID
agm005992283
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
197.04
ų
Cell a
6.3497
Å
Cell b
6.3497
Å
Cell c
6.3497
Å
α angle
108.63
°
β angle
109.89
°
γ angle
109.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4AgAu2
Au
2.00 · 28.6%
Ag
1.00 · 14.3%
Pm
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.4444
eV/atom
Corrected total energy
-31.5190
eV
Raw total energy
-31.5190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4071
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

Pm2Au PmAg PmAu

Computed at

2023-08-28 06:33:51

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: agm005992283).

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 agm005992283
data_agm005992283
_cell_length_a     6.34967
_cell_length_b     6.34967
_cell_length_c     6.34967
_cell_angle_alpha  108.63227
_cell_angle_beta   109.89232
_cell_angle_gamma  109.89232
_cell_volume       197.04326
_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
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.00000 0.50000 0.00000 1.00000
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