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SrPm(PrAs2)2

Alexandria ALEX

Alex-ID: agm004862298 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
SrPm(PrAs2)2
Alex-ID
agm004862298
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
229.73
ų
Cell a
4.3211
Å
Cell b
7.4979
Å
Cell c
7.5196
Å
α angle
70.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPm(PrAs2)2
Sr
1.00 · 12.5%
Pm
1.00 · 12.5%
Pr
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-1.3319
eV/atom
Corrected total energy
-45.2610
eV
Raw total energy
-45.2610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

PmPr3As4 Pm3PrAs4 SrAs

Computed at

2022-07-13 07:43:33.466637

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: agm004862298).

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 agm004862298
data_agm004862298
_cell_length_a     4.32108
_cell_length_b     7.49785
_cell_length_c     7.51960
_cell_angle_alpha  70.55751
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       229.73372
_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
  Sr1 Sr 0.50000 0.50000 1.00000 1.00000
  Pm1 Pm 0.00000 0.49999 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.75712 0.73985 1.00000
  As2 As 1.00000 0.24288 0.26015 1.00000
  As3 As 0.50000 0.75073 0.25635 1.00000
  As4 As 0.50000 0.24927 0.74365 1.00000
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