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LaPmSm4

Alexandria ALEX

Alex-ID: agm068985697 · Space group: C2/m (#12)

Basic Information

Formula
LaPmSm4
Alex-ID
agm068985697
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.98
ų
Cell a
6.3184
Å
Cell b
6.3184
Å
Cell c
10.3445
Å
α angle
65.91
°
β angle
114.09
°
γ angle
146.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPmSm4
La
1.00 · 16.7%
Pm
1.00 · 16.7%
Sm
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-28.4495
eV
Raw total energy
-28.4495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
9.8854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_649_spg2

Decomposition

La3PmSm4 PmSm2 Sm

Computed at

2025-04-14 11:15:09

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: agm068985697).

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 agm068985697
data_agm068985697
_cell_length_a     6.31842
_cell_length_b     6.31842
_cell_length_c     10.34448
_cell_angle_alpha  65.90882
_cell_angle_beta   114.09118
_cell_angle_gamma  146.35081
_cell_volume       206.98263
_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 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33250 0.66750 0.16457 1.00000
  Sm2 Sm 0.66750 0.33250 0.83543 1.00000
  Sm3 Sm 0.33296 0.66704 0.66822 1.00000
  Sm4 Sm 0.66704 0.33296 0.33178 1.00000
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