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SrNd3Fe4(AsO)4

Alexandria ALEX

Alex-ID: agm005289752 · Space group: I4mm (#107)

Basic Information

Formula
SrNd3Fe4(AsO)4
Alex-ID
agm005289752
Elements
5
Sites
16
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
320.86
ų
Cell a
10.3399
Å
Cell b
10.3399
Å
Cell c
10.3399
Å
α angle
147.33
°
β angle
147.33
°
γ angle
46.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNd3Fe4(AsO)4
Sr
1.00 · 6.3%
Nd
3.00 · 18.8%
Fe
4.00 · 25.0%
As
4.00 · 25.0%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1920
eV/atom
Formation energy
-1.6575
eV/atom
Corrected total energy
-114.8082
eV
Raw total energy
-101.0670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
2.6826
Total magnetisation
14.9921
μB

Additional Information

Prototype ID

AB3C4D4E4_2_spg107

Decomposition

FeAs Sr(FeAs)2 NdAs Nd2O3 Fe

Computed at

2023-05-07 09:44:34.140210

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: agm005289752).

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 agm005289752
data_agm005289752
_cell_length_a     10.33991
_cell_length_b     10.33991
_cell_length_c     10.33991
_cell_angle_alpha  147.33365
_cell_angle_beta   147.33365
_cell_angle_gamma  46.87001
_cell_volume       320.86487
_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 0.43473 0.43473 0.00000 1.00000
  Nd1 Nd 0.94295 0.94295 0.00000 1.00000
  Nd2 Nd 0.05927 0.55927 0.50000 1.00000
  Nd3 Nd 0.55927 0.05927 0.50000 1.00000
  Fe1 Fe 0.99945 0.99945 0.50039 1.00000
  Fe2 Fe 0.49905 0.49905 0.49961 1.00000
  Fe3 Fe 0.49905 0.99945 0.00000 1.00000
  Fe4 Fe 0.99945 0.49905 0.00000 1.00000
  As1 As 0.66369 0.66369 0.00000 1.00000
  As2 As 0.16379 0.16379 0.00000 1.00000
  As3 As 0.83419 0.33419 0.50000 1.00000
  As4 As 0.33419 0.83419 0.50000 1.00000
  O1 O 0.75849 0.75849 0.51150 1.00000
  O2 O 0.24698 0.24698 0.48850 1.00000
  O3 O 0.24698 0.75849 0.00000 1.00000
  O4 O 0.75849 0.24698 0.00000 1.00000
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