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La2Pm7Pr

Alexandria ALEX

Alex-ID: agm005855366 · Space group: Cmmm (#65)

Basic Information

Formula
La2Pm7Pr
Alex-ID
agm005855366
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
365.55
ų
Cell a
3.5560
Å
Cell b
10.4377
Å
Cell c
10.4377
Å
α angle
109.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm7Pr
La
2.00 · 20.0%
Pm
7.00 · 70.0%
Pr
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3670
eV/atom
Formation energy
0.3623
eV/atom
Corrected total energy
-44.2697
eV
Raw total energy
-44.2697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
15.9457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_250_spg65

Decomposition

LaPm Pm2Pr Pm

Computed at

2023-07-26 05:45:55.417186

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: agm005855366).

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 agm005855366
data_agm005855366
_cell_length_a     3.55603
_cell_length_b     10.43769
_cell_length_c     10.43767
_cell_angle_alpha  109.34089
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.54902
_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 0.82581 0.17419 1.00000
  La2 La 0.50000 0.17419 0.82581 1.00000
  Pm1 Pm 0.00000 0.67410 0.32589 1.00000
  Pm2 Pm 0.00000 0.32590 0.67411 1.00000
  Pm3 Pm 0.50000 0.12782 0.38227 1.00000
  Pm4 Pm 0.50000 0.87218 0.61773 1.00000
  Pm5 Pm 0.50000 0.38226 0.12782 1.00000
  Pm6 Pm 0.50000 0.61774 0.87218 1.00000
  Pm7 Pm 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
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