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La3Pm4Y5

Alexandria ALEX

Alex-ID: agm005693776 · Space group: P-1 (#2)

Basic Information

Formula
La3Pm4Y5
Alex-ID
agm005693776
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
409.90
ų
Cell a
7.2759
Å
Cell b
11.5074
Å
Cell c
13.1269
Å
α angle
151.29
°
β angle
56.52
°
γ angle
129.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm4Y5
La
3.00 · 25.0%
Pm
4.00 · 33.3%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-65.8880
eV
Raw total energy
-65.8880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
17.5944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

LaPm PmY2 LaY2

Computed at

2023-06-29 14:12:04.058588

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: agm005693776).

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 agm005693776
data_agm005693776
_cell_length_a     7.27587
_cell_length_b     11.50743
_cell_length_c     13.12692
_cell_angle_alpha  151.29277
_cell_angle_beta   56.52099
_cell_angle_gamma  129.06367
_cell_volume       409.90106
_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 0.58378 0.16510 0.33322 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.41622 0.83490 0.66678 1.00000
  Pm1 Pm 0.91794 0.83673 0.66915 1.00000
  Pm2 Pm 0.83354 0.66440 0.83175 1.00000
  Pm3 Pm 0.16646 0.33560 0.16825 1.00000
  Pm4 Pm 0.08206 0.16327 0.33085 1.00000
  Y1 Y 0.33178 0.66606 0.83436 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.74981 0.50246 0.00195 1.00000
  Y4 Y 0.25019 0.49754 0.99805 1.00000
  Y5 Y 0.66822 0.33394 0.16564 1.00000
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