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La2Sm3PaP6

Alexandria ALEX

Alex-ID: agm044708668 · Space group: C2/m (#12)

Basic Information

Formula
La2Sm3PaP6
Alex-ID
agm044708668
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.03
ų
Cell a
7.1693
Å
Cell b
7.1693
Å
Cell c
7.1289
Å
α angle
80.35
°
β angle
99.65
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm3PaP6
La
2.00 · 16.7%
Sm
3.00 · 25.0%
Pa
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.5397
eV/atom
Corrected total energy
-84.4598
eV
Raw total energy
-84.4598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
4.1923
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

La3Sm2PaP6 Sm5PaP6

Computed at

2025-02-03 00:18:41

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: agm044708668).

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 agm044708668
data_agm044708668
_cell_length_a     7.16926
_cell_length_b     7.16926
_cell_length_c     7.12889
_cell_angle_alpha  80.34556
_cell_angle_beta   99.65444
_cell_angle_gamma  60.02360
_cell_volume       299.02568
_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 0.33400 0.33400 0.50000 1.00000
  La2 La 0.66600 0.66600 0.50000 1.00000
  Sm1 Sm 0.16935 0.16935 0.00000 1.00000
  Sm2 Sm 0.83065 0.83065 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  P1 P 0.40067 0.91720 0.74906 1.00000
  P2 P 0.23399 0.76601 0.25172 1.00000
  P3 P 0.59933 0.08280 0.25094 1.00000
  P4 P 0.08280 0.59933 0.74906 1.00000
  P5 P 0.76601 0.23399 0.74828 1.00000
  P6 P 0.91720 0.40067 0.25094 1.00000
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