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Pm2SmPaAs5

Alexandria ALEX

Alex-ID: agm005174599 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm2SmPaAs5
Alex-ID
agm005174599
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
283.94
ų
Cell a
5.0774
Å
Cell b
5.0774
Å
Cell c
11.0142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SmPaAs5
Pm
2.00 · 22.2%
Sm
1.00 · 11.1%
Pa
1.00 · 11.1%
As
5.00 · 55.6%

Energy & Stability

Energy above hull
0.7314
eV/atom
Formation energy
-0.5999
eV/atom
Corrected total energy
-52.3706
eV
Raw total energy
-52.3705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

PaAs2 Pm3SmAs4 PmSm3As4

Computed at

2023-01-21 01:45:04.311652

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: agm005174599).

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 agm005174599
data_agm005174599
_cell_length_a     5.07736
_cell_length_b     5.07736
_cell_length_c     11.01421
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.94234
_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 0.50000 0.50000 0.27065 1.00000
  Pm2 Pm 0.50000 0.50000 0.72935 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.00000 0.00000 0.75108 1.00000
  As4 As 0.00000 0.00000 0.24892 1.00000
  As5 As 0.50000 0.50000 0.00000 1.00000
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