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Pm2SmYAs4

Alexandria ALEX

Alex-ID: agm040347628 · Space group: Imma (#74)

Basic Information

Formula
Pm2SmYAs4
Alex-ID
agm040347628
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
420.44
ų
Cell a
8.4088
Å
Cell b
8.4088
Å
Cell c
8.4088
Å
α angle
120.00
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SmYAs4
Pm
4.00 · 25.0%
Sm
2.00 · 12.5%
Y
2.00 · 12.5%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.5317
eV/atom
Corrected total energy
-103.0799
eV
Raw total energy
-103.0799
eV

Electronic Structure

Indirect band gap
0.0005
eV
Direct band gap
0.0032
eV
DOS at Fermi level
2.1193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

PmSm3As4 Pm3SmAs4 YAs

Computed at

2025-01-22 05:58:48

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: agm040347628).

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 agm040347628
data_agm040347628
_cell_length_a     8.40876
_cell_length_b     8.40876
_cell_length_c     8.40876
_cell_angle_alpha  120.00191
_cell_angle_beta   119.99253
_cell_angle_gamma  90.00482
_cell_volume       420.43519
_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 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Pm4 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  As1 As 0.25313 0.25217 0.00097 1.00000
  As2 As 0.75120 0.25217 0.49903 1.00000
  As3 As 0.24880 0.74783 0.50097 1.00000
  As4 As 0.74687 0.74783 0.99903 1.00000
  As5 As 0.74954 0.25392 0.00438 1.00000
  As6 As 0.74954 0.74515 0.49562 1.00000
  As7 As 0.25046 0.25485 0.50438 1.00000
  As8 As 0.25046 0.74608 0.99562 1.00000
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