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La6PmPr

Alexandria ALEX

Alex-ID: agm014633240 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
La6PmPr
Alex-ID
agm014633240
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
290.59
ų
Cell a
9.1052
Å
Cell b
8.3114
Å
Cell c
6.4392
Å
α angle
75.04
°
β angle
61.87
°
γ angle
43.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6PmPr
La
6.00 · 75.0%
Pm
1.00 · 12.5%
Pr
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-38.9788
eV
Raw total energy
-38.9788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
17.8572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_320_spg2

Decomposition

LaPm La5Pr

Computed at

2025-07-01 03:53:18

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: agm014633240).

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 agm014633240
data_agm014633240
_cell_length_a     9.10517
_cell_length_b     8.31139
_cell_length_c     6.43923
_cell_angle_alpha  75.03587
_cell_angle_beta   61.86815
_cell_angle_gamma  43.09599
_cell_volume       290.59083
_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 0.12508 0.12508 0.37492 1.00000
  La2 La 0.37492 0.37492 0.12508 1.00000
  La3 La 0.75047 0.75047 0.24953 1.00000
  La4 La 0.62508 0.62508 0.87492 1.00000
  La5 La 0.87492 0.87492 0.62508 1.00000
  La6 La 0.24953 0.24953 0.75047 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
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