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Pm15Nd4Mg

Alexandria ALEX

Alex-ID: agm006041277 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm15Nd4Mg
Alex-ID
agm006041277
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
680.88
ų
Cell a
5.1429
Å
Cell b
5.1429
Å
Cell c
25.7421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm15Nd4Mg
Pm
15.00 · 75.0%
Nd
4.00 · 20.0%
Mg
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
0.0137
eV/atom
Corrected total energy
-91.6700
eV
Raw total energy
-91.6700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.3888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

PmNdMg2 Pm2Nd Pm

Computed at

2023-08-15 10:17:32.060969

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: agm006041277).

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 agm006041277
data_agm006041277
_cell_length_a     5.14295
_cell_length_b     5.14295
_cell_length_c     25.74212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       680.87730
_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 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.19558 1.00000
  Pm3 Pm 0.50000 0.50000 0.39855 1.00000
  Pm4 Pm 0.50000 0.50000 0.60145 1.00000
  Pm5 Pm 0.50000 0.50000 0.80442 1.00000
  Pm6 Pm 0.50000 0.00000 0.09670 1.00000
  Pm7 Pm 0.50000 0.00000 0.29793 1.00000
  Pm8 Pm 0.50000 0.00000 0.50000 1.00000
  Pm9 Pm 0.50000 0.00000 0.70207 1.00000
  Pm10 Pm 0.50000 0.00000 0.90330 1.00000
  Pm11 Pm 0.00000 0.50000 0.09670 1.00000
  Pm12 Pm 0.00000 0.50000 0.29793 1.00000
  Pm13 Pm 0.00000 0.50000 0.50000 1.00000
  Pm14 Pm 0.00000 0.50000 0.70207 1.00000
  Pm15 Pm 0.00000 0.50000 0.90330 1.00000
  Nd1 Nd 0.00000 0.00000 0.19660 1.00000
  Nd2 Nd 0.00000 0.00000 0.39912 1.00000
  Nd3 Nd 0.00000 0.00000 0.60088 1.00000
  Nd4 Nd 0.00000 0.00000 0.80340 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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