Pr12Mg3(InS7)4

Alexandria ALEX

Alex-ID: agm016997604 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Pr12Mg3(InS7)4

Alex-ID

agm016997604

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,113.08

Å³

Cell a

10.1758

Cell b

11.9170

Cell c

11.9193

α angle

62.76

β angle

64.76

γ angle

64.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr12Mg3(InS7)4

12.00 · 25.5%

3.00 · 6.4%

4.00 · 8.5%

28.00 · 59.6%

Energy & Stability

Energy above hull

0.0535

eV/atom

Formation energy

-1.9652

eV/atom

Corrected total energy

-281.2018

Raw total energy

-262.6249

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0252

DOS at Fermi level

19.3553

Total magnetisation

-0.0003

μB

Additional Information

Prototype ID

A3B4C12D28_0_spg1

Decomposition

Pr10S19 Mg(InS2)2 Pr3InS6 MgS

Computed at

2025-03-05 08:57:22

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: agm016997604).

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 agm016997604
data_agm016997604
_cell_length_a     10.17581
_cell_length_b     11.91705
_cell_length_c     11.91926
_cell_angle_alpha  62.76106
_cell_angle_beta   64.75871
_cell_angle_gamma  64.72501
_cell_volume       1113.08244
_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
  Pr1 Pr 0.77865 0.06274 0.78480 1.00000
  Pr2 Pr 0.77821 0.56456 0.29001 1.00000
  Pr3 Pr 0.85488 0.82072 0.54769 1.00000
  Pr4 Pr 0.84729 0.32572 0.04699 1.00000
  Pr5 Pr 0.37108 0.02700 0.75156 1.00000
  Pr6 Pr 0.36971 0.52777 0.25097 1.00000
  Pr7 Pr 0.22151 0.95809 0.19295 1.00000
  Pr8 Pr 0.21662 0.46960 0.67740 1.00000
  Pr9 Pr 0.14783 0.21778 0.41946 1.00000
  Pr10 Pr 0.14955 0.69239 0.93443 1.00000
  Pr11 Pr 0.62701 0.99397 0.23156 1.00000
  Pr12 Pr 0.63703 0.50400 0.70981 1.00000
  Mg1 Mg 0.99954 0.24948 0.75015 1.00000
  Mg2 Mg 0.00039 0.72740 0.27313 1.00000
  Mg3 Mg 0.99916 0.98665 0.01305 1.00000
  In1 In 0.34068 0.33915 0.98640 1.00000
  In2 In 0.32640 0.84544 0.49515 1.00000
  In3 In 0.66745 0.75748 0.90758 1.00000
  In4 In 0.66608 0.25891 0.40940 1.00000
  S1 S 0.33283 0.64766 0.68690 1.00000
  S2 S 0.33408 0.14726 0.18515 1.00000
  S3 S 0.66526 0.56572 0.10523 1.00000
  S4 S 0.66776 0.06126 0.60106 1.00000
  S5 S 0.44344 0.50038 0.97636 1.00000
  S6 S 0.42615 0.00724 0.48585 1.00000
  S7 S 0.48616 0.30177 0.77354 1.00000
  S8 S 0.48424 0.80034 0.28398 1.00000
  S9 S 0.08489 0.47119 0.95339 1.00000
  S10 S 0.07612 0.98584 0.45799 1.00000
  S11 S 0.56845 0.76654 0.74531 1.00000
  S12 S 0.56397 0.26672 0.24889 1.00000
  S13 S 0.51393 0.96887 0.95040 1.00000
  S14 S 0.51331 0.47090 0.45034 1.00000
  S15 S 0.92212 0.79002 0.77445 1.00000
  S16 S 0.91817 0.29590 0.27252 1.00000
  S17 S 0.10443 0.49807 0.24953 1.00000
  S18 S 0.09836 0.98458 0.77816 1.00000
  S19 S 0.76154 0.17374 0.96389 1.00000
  S20 S 0.75035 0.69597 0.45279 1.00000
  S21 S 0.13682 0.15420 0.94519 1.00000
  S22 S 0.14879 0.67349 0.42952 1.00000
  S23 S 0.89599 0.47698 0.76915 1.00000
  S24 S 0.90145 0.97706 0.26157 1.00000
  S25 S 0.23875 0.78777 0.07253 1.00000
  S26 S 0.24587 0.28254 0.57540 1.00000
  S27 S 0.85979 0.80791 0.09434 1.00000
  S28 S 0.85792 0.30196 0.59331 1.00000

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