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PmNd5In3

Alexandria ALEX

Alex-ID: agm003566735 · Space group: P6_3/mcm (#193)

Basic Information

Formula
PmNd5In3
Alex-ID
agm003566735
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
557.59
ų
Cell a
6.9391
Å
Cell b
9.6326
Å
Cell c
9.6325
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd5In3
Pm
2.00 · 11.1%
Nd
10.00 · 55.6%
In
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.3299
eV/atom
Corrected total energy
-79.7817
eV
Raw total energy
-79.7817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.9037
Total magnetisation
1.7459
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

PmNd5In2 PmNd2In3 NdIn

Computed at

2022-03-24 22:30:49.748557

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: agm003566735).

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 agm003566735
data_agm003566735
_cell_length_a     6.93914
_cell_length_b     9.63258
_cell_length_c     9.63245
_cell_angle_alpha  120.00045
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       557.58880
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.66676 0.33353 1.00000
  Nd2 Nd 0.50000 0.33324 0.66647 1.00000
  Nd3 Nd 0.00000 0.33324 0.66647 1.00000
  Nd4 Nd 0.50000 0.66676 0.33353 1.00000
  Nd5 Nd 0.75000 0.66569 0.66576 1.00000
  Nd6 Nd 0.75000 0.99994 0.33424 1.00000
  Nd7 Nd 0.75000 0.33436 0.00000 1.00000
  Nd8 Nd 0.25000 0.33431 0.33424 1.00000
  Nd9 Nd 0.25000 0.00006 0.66576 1.00000
  Nd10 Nd 0.25000 0.66564 1.00000 1.00000
  In1 In 0.75000 0.33158 0.33159 1.00000
  In2 In 0.75000 0.99998 0.66841 1.00000
  In3 In 0.75000 0.66844 1.00000 1.00000
  In4 In 0.25000 0.66842 0.66841 1.00000
  In5 In 0.25000 0.00002 0.33159 1.00000
  In6 In 0.25000 0.33156 0.00000 1.00000
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