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Sm2ErPaAs4

Alexandria ALEX

Alex-ID: agm004839769 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Sm2ErPaAs4
Alex-ID
agm004839769
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
201.56
ų
Cell a
4.1516
Å
Cell b
7.1553
Å
Cell c
7.1955
Å
α angle
109.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ErPaAs4
Sm
2.00 · 25.0%
Er
1.00 · 12.5%
Pa
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.4124
eV/atom
Corrected total energy
-53.4059
eV
Raw total energy
-53.4059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
5.2151
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Er5PaAs6 Sm5PaAs6 PaAs

Computed at

2022-07-17 21:59:06.956153

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: agm004839769).

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 agm004839769
data_agm004839769
_cell_length_a     4.15158
_cell_length_b     7.15529
_cell_length_c     7.19549
_cell_angle_alpha  109.44402
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.55692
_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
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.24894 0.23935 1.00000
  As2 As 0.50000 0.75106 0.76065 1.00000
  As3 As 0.00000 0.25401 0.75984 1.00000
  As4 As 0.00000 0.74599 0.24016 1.00000
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