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Pm3(Nd2In)2

Alexandria ALEX

Alex-ID: agm003333246 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(Nd2In)2
Alex-ID
agm003333246
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.60
ų
Cell a
5.4651
Å
Cell b
6.9422
Å
Cell c
9.7744
Å
α angle
59.98
°
β angle
73.81
°
γ angle
66.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Nd2In)2
Pm
3.00 · 33.3%
Nd
4.00 · 44.4%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.1784
eV/atom
Corrected total energy
-40.4860
eV
Raw total energy
-40.4860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3728
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C4_293_spg12

Decomposition

PmNd5In2 Pm2Nd Pm5NdIn2

Computed at

2022-01-29 15:35:22.136428

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: agm003333246).

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 agm003333246
data_agm003333246
_cell_length_a     5.46506
_cell_length_b     6.94215
_cell_length_c     9.77435
_cell_angle_alpha  59.97980
_cell_angle_beta   73.81096
_cell_angle_gamma  66.81975
_cell_volume       293.59785
_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 0.57832 0.19417 0.64926 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.42168 0.80583 0.35074 1.00000
  Nd1 Nd 0.33070 0.37570 0.96270 1.00000
  Nd2 Nd 0.87932 0.58525 0.65576 1.00000
  Nd3 Nd 0.12068 0.41475 0.34424 1.00000
  Nd4 Nd 0.66930 0.62430 0.03730 1.00000
  In1 In 0.79024 0.10122 0.31799 1.00000
  In2 In 0.20976 0.89878 0.68201 1.00000
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