Nd4FeS7

Alexandria ALEX

Alex-ID: agm005264589 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Nd4FeS7

Alex-ID

agm005264589

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

585.71

Å³

Cell a

6.8220

Cell b

10.6446

Cell c

9.8187

α angle

55.23

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd4FeS7

8.00 · 33.3%

2.00 · 8.3%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.1447

eV/atom

Formation energy

-2.0472

eV/atom

Corrected total energy

-162.0209

Raw total energy

-152.7325

Electronic Structure

Indirect band gap

0.0583

Direct band gap

0.0646

DOS at Fermi level

7.9537

Total magnetisation

8.0003

μB

Additional Information

Prototype ID

AB4C7_477_spg4

Decomposition

FeS Nd2S3

Computed at

2023-05-10 07:35:43.312760

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: agm005264589).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005264589
data_agm005264589
_cell_length_a     6.82202
_cell_length_b     10.64459
_cell_length_c     9.81872
_cell_angle_alpha  55.23139
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       585.71194
_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 0.26899 0.65087 0.21401 1.00000
  Nd2 Nd 0.24967 0.23597 0.62489 1.00000
  Nd3 Nd 0.34521 0.14168 0.24172 1.00000
  Nd4 Nd 0.76899 0.34913 0.78599 1.00000
  Nd5 Nd 0.74967 0.76403 0.37511 1.00000
  Nd6 Nd 0.84521 0.85832 0.75828 1.00000
  Nd7 Nd 0.80818 0.39442 0.25398 1.00000
  Nd8 Nd 0.30818 0.60558 0.74602 1.00000
  Fe1 Fe 0.51961 0.97059 0.95832 1.00000
  Fe2 Fe 0.01961 0.02941 0.04168 1.00000
  S1 S 0.65986 0.73180 0.09173 1.00000
  S2 S 0.65673 0.13168 0.70781 1.00000
  S3 S 0.68108 0.05966 0.09585 1.00000
  S4 S 0.15986 0.26820 0.90827 1.00000
  S5 S 0.15673 0.86832 0.29219 1.00000
  S6 S 0.18108 0.94034 0.90415 1.00000
  S7 S 0.07730 0.58808 0.00789 1.00000
  S8 S 0.96442 0.47850 0.45504 1.00000
  S9 S 0.02319 0.11712 0.45686 1.00000
  S10 S 0.57730 0.41192 0.99211 1.00000
  S11 S 0.46442 0.52150 0.54496 1.00000
  S12 S 0.52319 0.88288 0.54314 1.00000
  S13 S 0.41376 0.35331 0.32392 1.00000
  S14 S 0.91376 0.64669 0.67608 1.00000

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