Nd2MgS4

Alexandria ALEX

Alex-ID: agm005226237 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Nd2MgS4

Alex-ID

agm005226237

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

697.42

Å³

Cell a

7.1831

Cell b

8.2313

Cell c

11.7954

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd2MgS4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.2028

eV/atom

Formation energy

-2.0593

eV/atom

Corrected total energy

-168.2579

Raw total energy

-157.6426

Electronic Structure

Indirect band gap

1.6681

Direct band gap

1.6980

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_737_spg62

Decomposition

Nd2S3 MgS

Computed at

2023-05-11 17:15:42.252284

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: agm005226237).

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 agm005226237
data_agm005226237
_cell_length_a     7.18313
_cell_length_b     8.23128
_cell_length_c     11.79538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       697.41824
_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 0.75000 0.03276 0.31443 1.00000
  Nd2 Nd 0.25000 0.96724 0.68557 1.00000
  Nd3 Nd 0.25000 0.46724 0.81443 1.00000
  Nd4 Nd 0.75000 0.53276 0.18557 1.00000
  Nd5 Nd 0.25000 0.08804 0.03495 1.00000
  Nd6 Nd 0.75000 0.91196 0.96505 1.00000
  Nd7 Nd 0.75000 0.41196 0.53495 1.00000
  Nd8 Nd 0.25000 0.58804 0.46505 1.00000
  Mg1 Mg 0.25000 0.19251 0.41684 1.00000
  Mg2 Mg 0.75000 0.80749 0.58316 1.00000
  Mg3 Mg 0.75000 0.30749 0.91684 1.00000
  Mg4 Mg 0.25000 0.69251 0.08316 1.00000
  S1 S 0.49447 0.14260 0.84642 1.00000
  S2 S 0.50553 0.85740 0.15358 1.00000
  S3 S 0.50553 0.35740 0.34642 1.00000
  S4 S 0.49447 0.64260 0.65358 1.00000
  S5 S 0.00553 0.64260 0.65358 1.00000
  S6 S 0.99447 0.35740 0.34642 1.00000
  S7 S 0.99447 0.85740 0.15358 1.00000
  S8 S 0.00553 0.14260 0.84642 1.00000
  S9 S 0.25000 0.91285 0.44495 1.00000
  S10 S 0.75000 0.08715 0.55505 1.00000
  S11 S 0.75000 0.58715 0.94495 1.00000
  S12 S 0.25000 0.41285 0.05505 1.00000
  S13 S 0.75000 0.20675 0.10926 1.00000
  S14 S 0.25000 0.79325 0.89074 1.00000
  S15 S 0.25000 0.29325 0.60926 1.00000
  S16 S 0.75000 0.70675 0.39074 1.00000

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