Pr12Mn3(InSe7)4

Alexandria ALEX

Alex-ID: agm017015249 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Pr12Mn3(InSe7)4

Alex-ID

agm017015249

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,272.29

Å³

Cell a

10.5009

Cell b

12.4421

Cell c

12.4238

α angle

64.82

β angle

65.07

γ angle

65.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr12Mn3(InSe7)4

12.00 · 25.5%

3.00 · 6.4%

4.00 · 8.5%

28.00 · 59.6%

Energy & Stability

Energy above hull

0.0233

eV/atom

Formation energy

-1.3695

eV/atom

Corrected total energy

-258.0974

Raw total energy

-258.0974

Electronic Structure

Indirect band gap

0.1116

Direct band gap

0.1774

DOS at Fermi level

6.1817

Total magnetisation

12.9964

μB

Additional Information

Prototype ID

A3B4C12D28_0_spg1

Decomposition

Mn(InSe2)2 MnSe2 Pr2Se3

Computed at

2024-12-29 12:20:31.241015

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: agm017015249).

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 agm017015249
data_agm017015249
_cell_length_a     10.50087
_cell_length_b     12.44206
_cell_length_c     12.42384
_cell_angle_alpha  64.81517
_cell_angle_beta   65.06716
_cell_angle_gamma  65.01851
_cell_volume       1272.29442
_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 0.78082 0.06071 0.78053 1.00000
  Pr2 Pr 0.77884 0.56680 0.28533 1.00000
  Pr3 Pr 0.85494 0.82565 0.54576 1.00000
  Pr4 Pr 0.83691 0.32863 0.04821 1.00000
  Pr5 Pr 0.37377 0.02952 0.75081 1.00000
  Pr6 Pr 0.37305 0.53108 0.24837 1.00000
  Pr7 Pr 0.22214 0.95924 0.19712 1.00000
  Pr8 Pr 0.21470 0.47669 0.67562 1.00000
  Pr9 Pr 0.15240 0.22349 0.41262 1.00000
  Pr10 Pr 0.15476 0.68134 0.93743 1.00000
  Pr11 Pr 0.61980 0.99181 0.23840 1.00000
  Pr12 Pr 0.63575 0.50659 0.70259 1.00000
  Mn1 Mn 0.00055 0.25980 0.74253 1.00000
  Mn2 Mn 0.00173 0.72656 0.27295 1.00000
  Mn3 Mn 0.99664 0.97234 0.02886 1.00000
  In1 In 0.34510 0.33979 0.98319 1.00000
  In2 In 0.32361 0.84772 0.49190 1.00000
  In3 In 0.66776 0.76151 0.90045 1.00000
  In4 In 0.66525 0.26442 0.40761 1.00000
  Se1 Se 0.33153 0.65511 0.68287 1.00000
  Se2 Se 0.33602 0.15075 0.17907 1.00000
  Se3 Se 0.66513 0.57455 0.09782 1.00000
  Se4 Se 0.66770 0.06705 0.59360 1.00000
  Se5 Se 0.45462 0.49961 0.97215 1.00000
  Se6 Se 0.41579 0.01295 0.48943 1.00000
  Se7 Se 0.49042 0.30332 0.76832 1.00000
  Se8 Se 0.48728 0.79940 0.27955 1.00000
  Se9 Se 0.08548 0.46592 0.94954 1.00000
  Se10 Se 0.07000 0.99290 0.45804 1.00000
  Se11 Se 0.56899 0.77008 0.73657 1.00000
  Se12 Se 0.55713 0.26862 0.24985 1.00000
  Se13 Se 0.51233 0.97328 0.94804 1.00000
  Se14 Se 0.51182 0.47794 0.44959 1.00000
  Se15 Se 0.92869 0.78894 0.77121 1.00000
  Se16 Se 0.91937 0.30109 0.26747 1.00000
  Se17 Se 0.10536 0.50061 0.24717 1.00000
  Se18 Se 0.09582 0.96789 0.80807 1.00000
  Se19 Se 0.76983 0.14850 0.97964 1.00000
  Se20 Se 0.75778 0.69798 0.44795 1.00000
  Se21 Se 0.12311 0.13480 0.96215 1.00000
  Se22 Se 0.14683 0.67394 0.42712 1.00000
  Se23 Se 0.89096 0.47168 0.77618 1.00000
  Se24 Se 0.90326 0.97652 0.25904 1.00000
  Se25 Se 0.23339 0.78551 0.07825 1.00000
  Se26 Se 0.24678 0.27884 0.58393 1.00000
  Se27 Se 0.86301 0.80705 0.09711 1.00000
  Se28 Se 0.86304 0.29221 0.59924 1.00000

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