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Pm3Nd2Zn

Alexandria ALEX

Alex-ID: agm034179875 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm3Nd2Zn
Alex-ID
agm034179875
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
188.59
ų
Cell a
3.6654
Å
Cell b
3.6654
Å
Cell c
14.0376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd2Zn
Pm
3.00 · 50.0%
Nd
2.00 · 33.3%
Zn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.0959
eV/atom
Corrected total energy
-25.6502
eV
Raw total energy
-25.6502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4614_spg10

Decomposition

Pm3NdZn2 Pm2Nd Nd

Computed at

2025-01-19 14:00:18

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: agm034179875).

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 agm034179875
data_agm034179875
_cell_length_a     3.66538
_cell_length_b     3.66538
_cell_length_c     14.03759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.59499
_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 0.00000 0.00000 0.62896 1.00000
  Pm3 Pm 0.00000 0.00000 0.37104 1.00000
  Nd1 Nd 0.50000 0.50000 0.81564 1.00000
  Nd2 Nd 0.50000 0.50000 0.18436 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
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