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LaPm3Cu2

Alexandria ALEX

Alex-ID: agm005609986 · Space group: Pmc2_1 (#26)

Basic Information

Formula
LaPm3Cu2
Alex-ID
agm005609986
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
324.13
ų
Cell a
5.0379
Å
Cell b
7.1391
Å
Cell c
9.0121
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm3Cu2
La
2.00 · 16.7%
Pm
6.00 · 50.0%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.0807
eV/atom
Corrected total energy
-55.9665
eV
Raw total energy
-55.9665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
11.6669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

PmCu LaPm

Computed at

2023-08-17 14:41:08.818423

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: agm005609986).

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 agm005609986
data_agm005609986
_cell_length_a     5.03788
_cell_length_b     7.13906
_cell_length_c     9.01213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.12809
_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 0.50000 0.50763 0.57910 1.00000
  La2 La 0.50000 0.00763 0.42090 1.00000
  Pm1 Pm 0.00000 0.49012 0.92586 1.00000
  Pm2 Pm 0.00000 0.99012 0.07414 1.00000
  Pm3 Pm 0.50000 0.64200 0.15885 1.00000
  Pm4 Pm 0.50000 0.14200 0.84115 1.00000
  Pm5 Pm 0.00000 0.35951 0.33771 1.00000
  Pm6 Pm 0.00000 0.85951 0.66229 1.00000
  Cu1 Cu 0.50000 0.74313 0.84853 1.00000
  Cu2 Cu 0.50000 0.24313 0.15147 1.00000
  Cu3 Cu 0.00000 0.25762 0.65745 1.00000
  Cu4 Cu 0.00000 0.75762 0.34255 1.00000
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