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La2Pm2Y

Alexandria ALEX

Alex-ID: agm005811684 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La2Pm2Y
Alex-ID
agm005811684
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
349.27
ų
Cell a
6.3894
Å
Cell b
6.3894
Å
Cell c
9.6628
Å
α angle
111.47
°
β angle
101.43
°
γ angle
98.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm2Y
La
4.00 · 40.0%
Pm
4.00 · 40.0%
Y
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
0.1038
eV/atom
Corrected total energy
-50.6004
eV
Raw total energy
-50.6004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.5495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1846_spg15

Decomposition

LaPm PmY2 LaY2

Computed at

2023-08-04 14:28:30.090607

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: agm005811684).

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 agm005811684
data_agm005811684
_cell_length_a     6.38940
_cell_length_b     6.38940
_cell_length_c     9.66277
_cell_angle_alpha  111.46571
_cell_angle_beta   101.42580
_cell_angle_gamma  98.45260
_cell_volume       349.26831
_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 0.44043 0.36317 0.14914 1.00000
  La2 La 0.21403 0.79129 0.35086 1.00000
  La3 La 0.55957 0.63683 0.85086 1.00000
  La4 La 0.78597 0.20871 0.64914 1.00000
  Pm1 Pm 0.88874 0.24827 0.02204 1.00000
  Pm2 Pm 0.22623 0.36670 0.47796 1.00000
  Pm3 Pm 0.11126 0.75173 0.97796 1.00000
  Pm4 Pm 0.77377 0.63330 0.52204 1.00000
  Y1 Y 0.71735 0.96735 0.25000 1.00000
  Y2 Y 0.28265 0.03265 0.75000 1.00000
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