Navigation

HEAS Data Platform · Materials Science Database

La2Pm3Au4

Alexandria ALEX

Alex-ID: agm003335720 · Space group: Cmce (#64)

Basic Information

Formula
La2Pm3Au4
Alex-ID
agm003335720
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
515.46
ų
Cell a
7.4763
Å
Cell b
8.2301
Å
Cell c
9.1735
Å
α angle
90.00
°
β angle
114.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm3Au4
La
4.00 · 22.2%
Pm
6.00 · 33.3%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-0.6241
eV/atom
Corrected total energy
-85.6666
eV
Raw total energy
-85.6666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.4283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_315_spg64

Decomposition

Pm2Au PmAu LaAu

Computed at

2022-01-29 18:21:32.953374

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: agm003335720).

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 agm003335720
data_agm003335720
_cell_length_a     7.47625
_cell_length_b     8.23009
_cell_length_c     9.17348
_cell_angle_alpha  90.00000
_cell_angle_beta   114.04742
_cell_angle_gamma  90.00000
_cell_volume       515.45740
_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
  La1 La 0.09262 0.58601 0.18524 1.00000
  La2 La 0.90738 0.41399 0.81476 1.00000
  La3 La 0.40738 0.08601 0.81476 1.00000
  La4 La 0.59262 0.91399 0.18524 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.52216 0.75000 0.54433 1.00000
  Pm4 Pm 0.97784 0.25000 0.45567 1.00000
  Pm5 Pm 0.47784 0.25000 0.45567 1.00000
  Pm6 Pm 0.02216 0.75000 0.54433 1.00000
  Au1 Au 0.70197 0.75000 0.90393 1.00000
  Au2 Au 0.79803 0.25000 0.09607 1.00000
  Au3 Au 0.29803 0.25000 0.09607 1.00000
  Au4 Au 0.20197 0.75000 0.90393 1.00000
  Au5 Au 0.18241 0.96494 0.36482 1.00000
  Au6 Au 0.81759 0.03506 0.63518 1.00000
  Au7 Au 0.31759 0.46494 0.63518 1.00000
  Au8 Au 0.68241 0.53506 0.36482 1.00000
Get direct link