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Pr2NdSmAs4

Alexandria ALEX

Alex-ID: agm017308560 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Pr2NdSmAs4
Alex-ID
agm017308560
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
221.20
ų
Cell a
7.4065
Å
Cell b
7.4065
Å
Cell c
7.4065
Å
α angle
131.80
°
β angle
131.80
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdSmAs4
Pr
2.00 · 25.0%
Nd
1.00 · 12.5%
Sm
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.5055
eV/atom
Corrected total energy
-49.7059
eV
Raw total energy
-49.7059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
1.0514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

Pr3NdAs4 NdSm3As4

Computed at

2025-01-30 16:28:24

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: agm017308560).

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 agm017308560
data_agm017308560
_cell_length_a     7.40655
_cell_length_b     7.40655
_cell_length_c     7.40655
_cell_angle_alpha  131.80469
_cell_angle_beta   131.80469
_cell_angle_gamma  70.53767
_cell_volume       221.19855
_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
  Pr1 Pr 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.75000 0.25000 0.50000 1.00000
  As1 As 0.99777 0.49777 0.50000 1.00000
  As2 As 0.50223 0.00223 0.50000 1.00000
  As3 As 0.74917 0.74917 0.00000 1.00000
  As4 As 0.25083 0.25083 0.00000 1.00000
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