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La2Pm3Sm7

Alexandria ALEX

Alex-ID: agm005606920 · Space group: P2/m (#10)

Basic Information

Formula
La2Pm3Sm7
Alex-ID
agm005606920
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
416.36
ų
Cell a
3.5965
Å
Cell b
6.4932
Å
Cell c
18.3986
Å
α angle
75.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm3Sm7
La
2.00 · 16.7%
Pm
3.00 · 25.0%
Sm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
0.0753
eV/atom
Corrected total energy
-56.2681
eV
Raw total energy
-56.2681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
19.3394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

La3PmSm4 PmSm2 LaPm

Computed at

2023-06-13 09:25:16.680652

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: agm005606920).

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 agm005606920
data_agm005606920
_cell_length_a     3.59650
_cell_length_b     6.49324
_cell_length_c     18.39862
_cell_angle_alpha  75.70433
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       416.35727
_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 0.50000 0.61286 0.32936 1.00000
  La2 La 0.50000 0.38714 0.67064 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.11284 0.34035 1.00000
  Pm3 Pm 0.00000 0.88716 0.65965 1.00000
  Sm1 Sm 0.50000 0.24235 0.50088 1.00000
  Sm2 Sm 0.50000 0.75765 0.49912 1.00000
  Sm3 Sm 0.00000 0.56162 0.16372 1.00000
  Sm4 Sm 0.00000 0.00000 0.00000 1.00000
  Sm5 Sm 0.00000 0.43838 0.83628 1.00000
  Sm6 Sm 0.50000 0.93857 0.83418 1.00000
  Sm7 Sm 0.50000 0.06143 0.16582 1.00000
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