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LaPm4Sm7

Alexandria ALEX

Alex-ID: agm003669578 · Space group: C2/m (#12)

Basic Information

Formula
LaPm4Sm7
Alex-ID
agm003669578
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.59
ų
Cell a
6.0706
Å
Cell b
11.8136
Å
Cell c
6.8240
Å
α angle
83.19
°
β angle
63.59
°
γ angle
75.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm4Sm7
La
1.00 · 8.3%
Pm
4.00 · 33.3%
Sm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2371
eV/atom
Formation energy
0.2339
eV/atom
Corrected total energy
-54.1877
eV
Raw total energy
-54.1877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
18.7684
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

La3PmSm4 PmSm2 LaPm

Computed at

2022-04-20 09:59:26.635707

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: agm003669578).

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 agm003669578
data_agm003669578
_cell_length_a     6.07057
_cell_length_b     11.81357
_cell_length_c     6.82397
_cell_angle_alpha  83.18810
_cell_angle_beta   63.58961
_cell_angle_gamma  75.11191
_cell_volume       423.58539
_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 0.00000 1.00000
  Pm1 Pm 0.63401 0.22374 0.50824 1.00000
  Pm2 Pm 0.36599 0.77626 0.49176 1.00000
  Pm3 Pm 0.75455 0.67974 0.81116 1.00000
  Pm4 Pm 0.24545 0.32026 0.18884 1.00000
  Sm1 Sm 0.79043 0.92122 0.49793 1.00000
  Sm2 Sm 0.20957 0.07878 0.50207 1.00000
  Sm3 Sm 0.06081 0.67037 0.20801 1.00000
  Sm4 Sm 0.93919 0.32963 0.79199 1.00000
  Sm5 Sm 0.36913 0.50129 0.76045 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Sm7 Sm 0.63087 0.49871 0.23955 1.00000
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