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Pm(NdZn)3

Alexandria ALEX

Alex-ID: agm003545240 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pm(NdZn)3
Alex-ID
agm003545240
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
387.18
ų
Cell a
7.3193
Å
Cell b
7.3192
Å
Cell c
7.2275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(NdZn)3
Pm
2.00 · 14.3%
Nd
6.00 · 42.9%
Zn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.1870
eV/atom
Corrected total energy
-48.4227
eV
Raw total energy
-48.4227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
16.3681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

PmNd2Zn3 Nd

Computed at

2022-04-04 12:48:33.350182

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: agm003545240).

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 agm003545240
data_agm003545240
_cell_length_a     7.31926
_cell_length_b     7.31924
_cell_length_c     7.22751
_cell_angle_alpha  90.00062
_cell_angle_beta   90.00063
_cell_angle_gamma  89.70472
_cell_volume       387.18291
_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 0.75136 0.75136 0.99995 1.00000
  Pm2 Pm 0.24864 0.24864 0.00005 1.00000
  Nd1 Nd 0.75097 0.75097 0.50000 1.00000
  Nd2 Nd 0.25135 0.74865 0.50000 1.00000
  Nd3 Nd 0.74865 0.25135 0.50000 1.00000
  Nd4 Nd 0.25141 0.74859 1.00000 1.00000
  Nd5 Nd 0.74859 0.25141 0.00000 1.00000
  Nd6 Nd 0.24903 0.24903 0.50000 1.00000
  Zn1 Zn 0.99997 0.99997 0.24853 1.00000
  Zn2 Zn 0.00001 0.49997 0.75163 1.00000
  Zn3 Zn 0.49997 0.00001 0.75163 1.00000
  Zn4 Zn 0.99999 0.50003 0.24837 1.00000
  Zn5 Zn 0.50003 0.99999 0.24837 1.00000
  Zn6 Zn 0.00003 0.00003 0.75147 1.00000
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