Sm3As2P

Alexandria ALEX

Alex-ID: agm015929630 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Sm3As2P

Alex-ID

agm015929630

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

619.29

Å³

Cell a

5.9086

Cell b

8.3488

Cell c

12.5540

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm3As2P

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

Energy & Stability

Energy above hull

0.0050

eV/atom

Formation energy

-1.5359

eV/atom

Corrected total energy

-152.3795

Raw total energy

-152.3795

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0048

DOS at Fermi level

2.6959

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3_359_spg14

Decomposition

SmAs SmP

Computed at

2025-04-15 08:11:07

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: agm015929630).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm015929630
data_agm015929630
_cell_length_a     5.90859
_cell_length_b     8.34883
_cell_length_c     12.55400
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       619.28569
_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 0.25000 0.62058 0.08150 1.00000
  Sm2 Sm 0.25000 0.12058 0.41850 1.00000
  Sm3 Sm 0.25000 0.62961 0.41920 1.00000
  Sm4 Sm 0.25000 0.12961 0.08080 1.00000
  Sm5 Sm 0.25000 0.62489 0.74943 1.00000
  Sm6 Sm 0.25000 0.12489 0.75057 1.00000
  Sm7 Sm 0.75000 0.87511 0.24943 1.00000
  Sm8 Sm 0.75000 0.37511 0.25057 1.00000
  Sm9 Sm 0.75000 0.87039 0.91920 1.00000
  Sm10 Sm 0.75000 0.37039 0.58080 1.00000
  Sm11 Sm 0.75000 0.87942 0.58150 1.00000
  Sm12 Sm 0.75000 0.37942 0.91850 1.00000
  As1 As 0.25000 0.87510 0.24855 1.00000
  As2 As 0.25000 0.37510 0.25145 1.00000
  As3 As 0.25000 0.87430 0.91688 1.00000
  As4 As 0.25000 0.37430 0.58312 1.00000
  As5 As 0.75000 0.62570 0.41688 1.00000
  As6 As 0.75000 0.12570 0.08312 1.00000
  As7 As 0.75000 0.62490 0.74855 1.00000
  As8 As 0.75000 0.12490 0.75145 1.00000
  P1 P 0.25000 0.87562 0.58428 1.00000
  P2 P 0.25000 0.37562 0.91572 1.00000
  P3 P 0.75000 0.62438 0.08428 1.00000
  P4 P 0.75000 0.12438 0.41572 1.00000

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