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Pm3Nd4In

Alexandria ALEX

Alex-ID: agm003552142 · Space group: Pmmn (#59)

Basic Information

Formula
Pm3Nd4In
Alex-ID
agm003552142
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
524.94
ų
Cell a
5.0005
Å
Cell b
10.2428
Å
Cell c
10.2489
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd4In
Pm
6.00 · 37.5%
Nd
8.00 · 50.0%
In
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.0922
eV/atom
Corrected total energy
-73.6975
eV
Raw total energy
-73.6974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0328
eV
DOS at Fermi level
21.3776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_377_spg59

Decomposition

PmNd5In2 Pm2Nd Nd

Computed at

2022-04-01 11:21:32.607082

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: agm003552142).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003552142
data_agm003552142
_cell_length_a     5.00049
_cell_length_b     10.24283
_cell_length_c     10.24892
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       524.94071
_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
  Pm1 Pm 0.56441 0.88003 0.00000 1.00000
  Pm2 Pm 0.06442 0.88369 0.24893 1.00000
  Pm3 Pm 0.56442 0.11631 0.25107 1.00000
  Pm4 Pm 0.06441 0.11997 0.50000 1.00000
  Pm5 Pm 0.56442 0.11631 0.74893 1.00000
  Pm6 Pm 0.06442 0.88369 0.75107 1.00000
  Nd1 Nd 0.06441 0.62715 0.00000 1.00000
  Nd2 Nd 0.56440 0.36513 0.00000 1.00000
  Nd3 Nd 0.06441 0.36581 0.24452 1.00000
  Nd4 Nd 0.56441 0.63419 0.25548 1.00000
  Nd5 Nd 0.06440 0.63487 0.50000 1.00000
  Nd6 Nd 0.56441 0.37285 0.50000 1.00000
  Nd7 Nd 0.56441 0.63419 0.74452 1.00000
  Nd8 Nd 0.06441 0.36581 0.75548 1.00000
  In1 In 0.06439 0.12135 0.00000 1.00000
  In2 In 0.56439 0.87865 0.50000 1.00000
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