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Pm2SmYAs4

Alexandria ALEX

Alex-ID: agm040989690 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pm2SmYAs4
Alex-ID
agm040989690
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
210.38
ų
Cell a
7.2839
Å
Cell b
7.2839
Å
Cell c
7.2839
Å
α angle
131.81
°
β angle
131.81
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SmYAs4
Pm
2.00 · 25.0%
Sm
1.00 · 12.5%
Y
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.5288
eV/atom
Corrected total energy
-51.5167
eV
Raw total energy
-51.5167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
1.1173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

PmSm3As4 Pm3SmAs4 YAs

Computed at

2025-06-30 18:59:37

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: agm040989690).

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 agm040989690
data_agm040989690
_cell_length_a     7.28394
_cell_length_b     7.28394
_cell_length_c     7.28394
_cell_angle_alpha  131.80627
_cell_angle_beta   131.80627
_cell_angle_gamma  70.53517
_cell_volume       210.38481
_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
  Pm1 Pm 0.75000 0.25000 0.50000 1.00000
  Pm2 Pm 0.25000 0.75000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.24799 0.24799 0.00000 1.00000
  As4 As 0.75201 0.75201 0.00000 1.00000
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