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LaPm(SmAs2)2

Alexandria ALEX

Alex-ID: agm004839092 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LaPm(SmAs2)2
Alex-ID
agm004839092
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
437.81
ų
Cell a
8.5228
Å
Cell b
8.5228
Å
Cell c
8.5258
Å
α angle
120.01
°
β angle
120.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm(SmAs2)2
La
2.00 · 12.5%
Pm
2.00 · 12.5%
Sm
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.5341
eV/atom
Corrected total energy
-99.9917
eV
Raw total energy
-99.9917
eV

Electronic Structure

Indirect band gap
0.0012
eV
Direct band gap
0.0013
eV
DOS at Fermi level
2.6443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

PmSm3As4 Pm3SmAs4 LaAs

Computed at

2022-07-13 06:55:09.487567

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: agm004839092).

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 agm004839092
data_agm004839092
_cell_length_a     8.52283
_cell_length_b     8.52283
_cell_length_c     8.52582
_cell_angle_alpha  120.01019
_cell_angle_beta   120.01021
_cell_angle_gamma  89.99065
_cell_volume       437.81447
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.99999 0.00000 1.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00001 1.00000
  Pm2 Pm 1.00000 0.50000 0.49999 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.50000 0.50000 1.00000 1.00000
  As1 As 0.25341 0.74846 0.00089 1.00000
  As2 As 0.75154 0.24659 0.49911 1.00000
  As3 As 0.24846 0.75340 0.50089 1.00000
  As4 As 0.74660 0.25154 0.99911 1.00000
  As5 As 0.74951 0.75050 0.00509 1.00000
  As6 As 0.74950 0.75049 0.49491 1.00000
  As7 As 0.25049 0.24951 0.50509 1.00000
  As8 As 0.25049 0.24950 0.99491 1.00000
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