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Pm3(Nd4Y)2

Alexandria ALEX

Alex-ID: agm005603365 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(Nd4Y)2
Alex-ID
agm005603365
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
455.66
ų
Cell a
6.2554
Å
Cell b
8.9343
Å
Cell c
8.9343
Å
α angle
83.79
°
β angle
72.82
°
γ angle
72.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Nd4Y)2
Pm
3.00 · 23.1%
Nd
8.00 · 61.5%
Y
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
0.1585
eV/atom
Corrected total energy
-63.2962
eV
Raw total energy
-63.2962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.9951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

PmNd3Y4 Pm2Nd Nd

Computed at

2023-06-16 15:19:44.108511

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: agm005603365).

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 agm005603365
data_agm005603365
_cell_length_a     6.25544
_cell_length_b     8.93435
_cell_length_c     8.93435
_cell_angle_alpha  83.79048
_cell_angle_beta   72.82456
_cell_angle_gamma  72.82454
_cell_volume       455.66304
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.24491 0.75509 1.00000
  Pm3 Pm 1.00000 0.75509 0.24491 1.00000
  Nd1 Nd 0.21452 0.55606 0.55606 1.00000
  Nd2 Nd 0.78548 0.44394 0.44394 1.00000
  Nd3 Nd 0.95024 0.15220 0.15220 1.00000
  Nd4 Nd 0.04976 0.84780 0.84780 1.00000
  Nd5 Nd 0.67232 0.57117 0.08417 1.00000
  Nd6 Nd 0.67232 0.08417 0.57117 1.00000
  Nd7 Nd 0.32768 0.91583 0.42883 1.00000
  Nd8 Nd 0.32768 0.42883 0.91583 1.00000
  Y1 Y 0.35519 0.28778 0.28778 1.00000
  Y2 Y 0.64481 0.71222 0.71222 1.00000
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