Nd2FeTe2(SO7)2

Alexandria ALEX

Alex-ID: agm010686757 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Nd2FeTe2(SO7)2

Alex-ID

agm010686757

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

318.82

Å³

Cell a

5.4268

Cell b

8.1016

Cell c

8.3710

α angle

115.08

β angle

106.57

γ angle

86.32

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd2FeTe2(SO7)2

2.00 · 9.5%

1.00 · 4.8%

2.00 · 9.5%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.4342

eV/atom

Corrected total energy

-153.0795

Raw total energy

-139.1875

Electronic Structure

Indirect band gap

3.1384

Direct band gap

3.1614

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

Nd2FeTe2(SO7)2

Computed at

2024-12-11 08:03:19

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: agm010686757).

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 agm010686757
data_agm010686757
_cell_length_a     5.42676
_cell_length_b     8.10161
_cell_length_c     8.37104
_cell_angle_alpha  115.07655
_cell_angle_beta   106.57296
_cell_angle_gamma  86.31894
_cell_volume       318.81669
_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 0.08836 0.25044 0.98334 1.00000
  Nd2 Nd 0.91164 0.74956 0.01666 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.52421 0.27243 0.66271 1.00000
  Te2 Te 0.47579 0.72757 0.33729 1.00000
  S1 S 0.77167 0.24527 0.25069 1.00000
  S2 S 0.22833 0.75473 0.74931 1.00000
  O1 O 0.90742 0.40229 0.25710 1.00000
  O2 O 0.09258 0.59771 0.74290 1.00000
  O3 O 0.87046 0.22337 0.42404 1.00000
  O4 O 0.12954 0.77663 0.57596 1.00000
  O5 O 0.49050 0.26797 0.21482 1.00000
  O6 O 0.50950 0.73203 0.78518 1.00000
  O7 O 0.82607 0.08031 0.09207 1.00000
  O8 O 0.17393 0.91969 0.90793 1.00000
  O9 O 0.74866 0.43597 0.89120 1.00000
  O10 O 0.25134 0.56403 0.10880 1.00000
  O11 O 0.28753 0.19350 0.74803 1.00000
  O12 O 0.71247 0.80650 0.25197 1.00000
  O13 O 0.75425 0.08342 0.66574 1.00000
  O14 O 0.24575 0.91658 0.33426 1.00000

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