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La8PmP4

Alexandria ALEX

Alex-ID: agm097428832 · Space group: P1 (#1)

Basic Information

Formula
La8PmP4
Alex-ID
agm097428832
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
397.49
ų
Cell a
3.9557
Å
Cell b
10.9569
Å
Cell c
11.4036
Å
α angle
54.06
°
β angle
84.34
°
γ angle
83.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8PmP4
La
8.00 · 61.5%
Pm
1.00 · 7.7%
P
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1532
eV/atom
Formation energy
-0.8326
eV/atom
Corrected total energy
-76.6328
eV
Raw total energy
-76.6328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

La7Pm LaPm La6P5

Computed at

2025-06-18 04:19:41

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: agm097428832).

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 agm097428832
data_agm097428832
_cell_length_a     3.95567
_cell_length_b     10.95689
_cell_length_c     11.40361
_cell_angle_alpha  54.06249
_cell_angle_beta   84.34217
_cell_angle_gamma  83.86072
_cell_volume       397.48698
_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 0.46076 0.03302 0.29629 1.00000
  La2 La 0.44260 0.58447 0.12436 1.00000
  La3 La 0.07431 0.65803 0.60448 1.00000
  La4 La 0.94919 0.32553 0.69809 1.00000
  La5 La 0.91643 0.72928 0.28400 1.00000
  La6 La 0.96202 0.26623 0.44386 1.00000
  La7 La 0.46520 0.37547 0.96068 1.00000
  La8 La 0.38357 0.86128 0.73658 1.00000
  Pm1 Pm 0.56416 0.99898 0.95547 1.00000
  P1 P 0.00015 0.11088 0.05047 1.00000
  P2 P 0.93247 0.61068 0.89643 1.00000
  P3 P 0.42963 0.47665 0.43880 1.00000
  P4 P 0.91951 0.96951 0.51052 1.00000
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