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Sm3AsP2

Alexandria ALEX

Alex-ID: agm040929487 · Space group: C2/m (#12)

Basic Information

Formula
Sm3AsP2
Alex-ID
agm040929487
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.80
ų
Cell a
7.1750
Å
Cell b
7.1750
Å
Cell c
7.1776
Å
α angle
80.42
°
β angle
99.58
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3AsP2
Sm
6.00 · 50.0%
As
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.5519
eV/atom
Corrected total energy
-77.9024
eV
Raw total energy
-77.9024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2536
eV
DOS at Fermi level
1.5503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

SmAs SmP

Computed at

2025-04-15 07:46:30

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: agm040929487).

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 agm040929487
data_agm040929487
_cell_length_a     7.17503
_cell_length_b     7.17503
_cell_length_c     7.17762
_cell_angle_alpha  80.41887
_cell_angle_beta   99.58113
_cell_angle_gamma  60.01164
_cell_volume       301.79723
_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
  Sm1 Sm 0.08479 0.58596 0.25443 1.00000
  Sm2 Sm 0.24440 0.75560 0.74566 1.00000
  Sm3 Sm 0.91521 0.41404 0.74557 1.00000
  Sm4 Sm 0.58596 0.08479 0.74557 1.00000
  Sm5 Sm 0.41404 0.91521 0.25443 1.00000
  Sm6 Sm 0.75560 0.24440 0.25434 1.00000
  As1 As 0.33339 0.33339 0.00000 1.00000
  As2 As 0.66661 0.66661 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.83262 0.83262 0.50000 1.00000
  P4 P 0.16738 0.16738 0.50000 1.00000
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