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La2PmPr3

Alexandria ALEX

Alex-ID: agm017199397 · Space group: C2/c (#15)

Basic Information

Formula
La2PmPr3
Alex-ID
agm017199397
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
435.06
ų
Cell a
9.8354
Å
Cell b
9.8354
Å
Cell c
6.4465
Å
α angle
89.98
°
β angle
90.02
°
γ angle
135.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmPr3
La
4.00 · 33.3%
Pm
2.00 · 16.7%
Pr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-57.7165
eV
Raw total energy
-57.7165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
22.2804
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_4742_spg15

Decomposition

LaPm La3Pr5 Pm2Pr

Computed at

2025-04-15 06:13:32

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: agm017199397).

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 agm017199397
data_agm017199397
_cell_length_a     9.83541
_cell_length_b     9.83540
_cell_length_c     6.44646
_cell_angle_alpha  89.98095
_cell_angle_beta   90.01906
_cell_angle_gamma  135.76071
_cell_volume       435.05815
_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 0.45877 0.79153 0.08422 1.00000
  La2 La 0.20847 0.54122 0.58422 1.00000
  La3 La 0.79153 0.45878 0.41578 1.00000
  La4 La 0.54123 0.20847 0.91578 1.00000
  Pm1 Pm 0.87580 0.87580 0.25000 1.00000
  Pm2 Pm 0.12420 0.12420 0.75000 1.00000
  Pr1 Pr 0.62574 0.62574 0.75000 1.00000
  Pr2 Pr 0.37426 0.37426 0.25000 1.00000
  Pr3 Pr 0.70974 0.04097 0.58288 1.00000
  Pr4 Pr 0.04097 0.70973 0.91712 1.00000
  Pr5 Pr 0.95903 0.29027 0.08288 1.00000
  Pr6 Pr 0.29026 0.95903 0.41712 1.00000
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