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LaPmCu

Alexandria ALEX

Alex-ID: agm077675262 · Space group: C2/m (#12)

Basic Information

Formula
LaPmCu
Alex-ID
agm077675262
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.76
ų
Cell a
6.4866
Å
Cell b
6.4866
Å
Cell c
8.5531
Å
α angle
56.94
°
β angle
123.06
°
γ angle
145.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPmCu
La
2.00 · 33.3%
Pm
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.0746
eV/atom
Corrected total energy
-28.1236
eV
Raw total energy
-28.1236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
5.3687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

PmCu La

Computed at

2025-04-16 14:40:13

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: agm077675262).

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 agm077675262
data_agm077675262
_cell_length_a     6.48657
_cell_length_b     6.48657
_cell_length_c     8.55312
_cell_angle_alpha  56.94084
_cell_angle_beta   123.05916
_cell_angle_gamma  145.63609
_cell_volume       166.76270
_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 0.34088 0.65912 0.43120 1.00000
  La2 La 0.65912 0.34088 0.56880 1.00000
  Pm1 Pm 0.91298 0.08702 0.12575 1.00000
  Pm2 Pm 0.08702 0.91298 0.87425 1.00000
  Cu1 Cu 0.62015 0.37985 0.15858 1.00000
  Cu2 Cu 0.37985 0.62015 0.84142 1.00000
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