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Pm6Nd2Er3In

Alexandria ALEX

Alex-ID: agm004653166 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Nd2Er3In
Alex-ID
agm004653166
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.00
ų
Cell a
6.1896
Å
Cell b
6.1896
Å
Cell c
11.8566
Å
α angle
95.00
°
β angle
95.00
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Nd2Er3In
Pm
6.00 · 50.0%
Nd
2.00 · 16.7%
Er
3.00 · 25.0%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.0485
eV/atom
Corrected total energy
-55.0882
eV
Raw total energy
-55.0882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
13.5193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

PmEr2 Pm2NdEr6 Pm2Nd Pm5NdIn2

Computed at

2022-07-01 17:50:49.768591

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: agm004653166).

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 agm004653166
data_agm004653166
_cell_length_a     6.18962
_cell_length_b     6.18962
_cell_length_c     11.85662
_cell_angle_alpha  94.99717
_cell_angle_beta   94.99717
_cell_angle_gamma  120.08960
_cell_volume       387.00445
_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 0.91619 0.59034 0.74823 1.00000
  Pm2 Pm 0.75817 0.75817 0.25260 1.00000
  Pm3 Pm 0.08381 0.40966 0.25177 1.00000
  Pm4 Pm 0.59034 0.91619 0.74823 1.00000
  Pm5 Pm 0.24183 0.24183 0.74740 1.00000
  Pm6 Pm 0.40966 0.08381 0.25177 1.00000
  Nd1 Nd 0.33373 0.66627 0.00000 1.00000
  Nd2 Nd 0.66627 0.33373 0.00000 1.00000
  Er1 Er 0.16713 0.83287 0.50000 1.00000
  Er2 Er 0.83287 0.16713 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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