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Pm4Nd3Ga

Alexandria ALEX

Alex-ID: agm005990786 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm4Nd3Ga
Alex-ID
agm005990786
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
259.70
ų
Cell a
3.6566
Å
Cell b
3.6566
Å
Cell c
19.4231
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd3Ga
Nd
3.00 · 37.5%
Ga
1.00 · 12.5%
Pm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.1182
eV/atom
Corrected total energy
-37.2943
eV
Raw total energy
-37.2943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
11.2421
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Pm5Ga3 Pm2Nd Nd

Computed at

2023-09-25 08:54:40.785417

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: agm005990786).

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 agm005990786
data_agm005990786
_cell_length_a     3.65657
_cell_length_b     3.65657
_cell_length_c     19.42312
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.69741
_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
  Nd1 Nd 0.50000 0.50000 0.23153 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.76847 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.90534 1.00000
  Pm2 Pm 0.00000 0.00000 0.09466 1.00000
  Pm3 Pm 0.00000 0.00000 0.36508 1.00000
  Pm4 Pm 0.00000 0.00000 0.63492 1.00000
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