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La3Pm7Er

Alexandria ALEX

Alex-ID: agm003583271 · Space group: Immm (#71)

Basic Information

Formula
La3Pm7Er
Alex-ID
agm003583271
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
392.98
ų
Cell a
5.9921
Å
Cell b
8.6361
Å
Cell c
8.6361
Å
α angle
82.73
°
β angle
110.32
°
γ angle
110.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm7Er
La
3.00 · 27.3%
Pm
7.00 · 63.6%
Er
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2423
eV/atom
Formation energy
0.2364
eV/atom
Corrected total energy
-49.9989
eV
Raw total energy
-49.9989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.1821
Total magnetisation
0.0274
μB

Additional Information

Prototype ID

AB3C7_119_spg71

Decomposition

PmEr2 LaPm Pm

Computed at

2022-04-02 23:25:54.580867

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: agm003583271).

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 agm003583271
data_agm003583271
_cell_length_a     5.99213
_cell_length_b     8.63610
_cell_length_c     8.63610
_cell_angle_alpha  82.73121
_cell_angle_beta   110.32493
_cell_angle_gamma  110.32493
_cell_volume       392.97949
_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 0.00000 0.78666 0.21334 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  La3 La 0.00000 0.21334 0.78666 1.00000
  Pm1 Pm 0.21009 0.20920 0.20920 1.00000
  Pm2 Pm 0.30158 0.00618 0.59697 1.00000
  Pm3 Pm 0.69842 0.40303 0.99382 1.00000
  Pm4 Pm 0.30158 0.59697 0.00618 1.00000
  Pm5 Pm 0.00000 0.50000 0.50000 1.00000
  Pm6 Pm 0.69842 0.99382 0.40303 1.00000
  Pm7 Pm 0.78991 0.79080 0.79080 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
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