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La2Pm3Au4

Alexandria ALEX

Alex-ID: agm005683903 · Space group: P2_1/c (#14)

Basic Information

Formula
La2Pm3Au4
Alex-ID
agm005683903
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
501.50
ų
Cell a
7.5469
Å
Cell b
8.9239
Å
Cell c
7.9500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.51
°

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
0.0278
eV/atom
Formation energy
-0.7118
eV/atom
Corrected total energy
-87.2449
eV
Raw total energy
-87.2449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Pm2Au PmAu LaAu

Computed at

2023-06-27 08:05:44.288696

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: agm005683903).

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 agm005683903
data_agm005683903
_cell_length_a     7.54694
_cell_length_b     8.92389
_cell_length_c     7.95003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.50518
_cell_volume       501.49541
_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 0.55012 0.18618 0.32112 1.00000
  La2 La 0.94988 0.81382 0.82112 1.00000
  La3 La 0.44988 0.81382 0.67888 1.00000
  La4 La 0.05012 0.18618 0.17888 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.73649 0.24319 0.83218 1.00000
  Pm4 Pm 0.76351 0.75681 0.33218 1.00000
  Pm5 Pm 0.26351 0.75681 0.16782 1.00000
  Pm6 Pm 0.23649 0.24319 0.66782 1.00000
  Au1 Au 0.83868 0.07217 0.53348 1.00000
  Au2 Au 0.66132 0.92783 0.03348 1.00000
  Au3 Au 0.16132 0.92783 0.46652 1.00000
  Au4 Au 0.33868 0.07217 0.96652 1.00000
  Au5 Au 0.86766 0.48716 0.13838 1.00000
  Au6 Au 0.63234 0.51284 0.63838 1.00000
  Au7 Au 0.13234 0.51284 0.86162 1.00000
  Au8 Au 0.36766 0.48716 0.36162 1.00000
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