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Nd4Fe4As4O3F

Alexandria ALEX

Alex-ID: agm005265193 · Space group: I-42m (#121)

Basic Information

Formula
Nd4Fe4As4O3F
Alex-ID
agm005265193
Elements
5
Sites
16
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
298.31
ų
Cell a
9.9751
Å
Cell b
9.9751
Å
Cell c
9.9751
Å
α angle
146.68
°
β angle
146.68
°
γ angle
47.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Fe4As4O3F
Nd
4.00 · 25.0%
Fe
4.00 · 25.0%
As
4.00 · 25.0%
O
3.00 · 18.8%
F
1.00 · 6.3%

Energy & Stability

Energy above hull
0.1691
eV/atom
Formation energy
-1.7744
eV/atom
Corrected total energy
-116.2243
eV
Raw total energy
-103.1854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
3.0966
Total magnetisation
14.9574
μB

Additional Information

Prototype ID

AB3C4D4E4_2_spg107

Decomposition

FeAs NdOF NdAs Nd2O3 Fe

Computed at

2023-05-07 09:21:16.968590

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: agm005265193).

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 agm005265193
data_agm005265193
_cell_length_a     9.97514
_cell_length_b     9.97514
_cell_length_c     9.97514
_cell_angle_alpha  146.67907
_cell_angle_beta   146.67907
_cell_angle_gamma  47.83921
_cell_volume       298.31274
_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
  Nd1 Nd 0.16988 0.16988 0.47875 1.00000
  Nd2 Nd 0.69114 0.69114 0.52125 1.00000
  Nd3 Nd 0.83012 0.30886 0.00000 1.00000
  Nd4 Nd 0.30886 0.83012 0.00000 1.00000
  Fe1 Fe 0.24951 0.24951 0.00000 1.00000
  Fe2 Fe 0.75049 0.75049 0.00000 1.00000
  Fe3 Fe 0.75000 0.25000 0.50000 1.00000
  Fe4 Fe 0.25000 0.75000 0.50000 1.00000
  As1 As 0.90652 0.90652 0.49666 1.00000
  As2 As 0.40987 0.40987 0.50334 1.00000
  As3 As 0.09348 0.59013 0.00000 1.00000
  As4 As 0.59013 0.09348 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
  O3 O 0.50000 0.00000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
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