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La2PmSm3

Alexandria ALEX

Alex-ID: agm003408692 · Space group: P2_1/m (#11)

Basic Information

Formula
La2PmSm3
Alex-ID
agm003408692
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
424.06
ų
Cell a
3.6199
Å
Cell b
9.9059
Å
Cell c
11.8428
Å
α angle
86.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmSm3
La
4.00 · 33.3%
Pm
2.00 · 16.7%
Sm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
0.0640
eV/atom
Corrected total energy
-56.7847
eV
Raw total energy
-56.7847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
17.7880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1390_spg11

Decomposition

La3PmSm4 PmSm2 LaPm

Computed at

2022-02-13 10:51:22.419277

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: agm003408692).

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 agm003408692
data_agm003408692
_cell_length_a     3.61986
_cell_length_b     9.90587
_cell_length_c     11.84276
_cell_angle_alpha  86.96072
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.05918
_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 0.25000 0.44180 0.86059 1.00000
  La2 La 0.75000 0.55820 0.13941 1.00000
  La3 La 0.75000 0.08670 0.37816 1.00000
  La4 La 0.25000 0.91330 0.62184 1.00000
  Pm1 Pm 0.25000 0.75715 0.35668 1.00000
  Pm2 Pm 0.75000 0.24285 0.64332 1.00000
  Sm1 Sm 0.75000 0.92412 0.11902 1.00000
  Sm2 Sm 0.25000 0.07588 0.88098 1.00000
  Sm3 Sm 0.75000 0.76754 0.86053 1.00000
  Sm4 Sm 0.25000 0.23246 0.13947 1.00000
  Sm5 Sm 0.25000 0.40301 0.39757 1.00000
  Sm6 Sm 0.75000 0.59699 0.60243 1.00000
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