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PmNd3Mg

Alexandria ALEX

Alex-ID: agm005756792 · Space group: C2/m (#12)

Basic Information

Formula
PmNd3Mg
Alex-ID
agm005756792
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.46
ų
Cell a
3.7889
Å
Cell b
8.9829
Å
Cell c
10.1486
Å
α angle
103.61
°
β angle
100.74
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd3Mg
Pm
2.00 · 20.0%
Nd
6.00 · 60.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.0144
eV/atom
Corrected total energy
-41.4685
eV
Raw total energy
-41.4685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
12.3423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8156_spg2

Decomposition

PmNdMg2 Pm2Nd Nd

Computed at

2023-07-07 19:32:55.682045

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: agm005756792).

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 agm005756792
data_agm005756792
_cell_length_a     3.78889
_cell_length_b     8.98286
_cell_length_c     10.14857
_cell_angle_alpha  103.61365
_cell_angle_beta   100.74386
_cell_angle_gamma  90.02722
_cell_volume       329.46256
_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 0.81555 0.06966 0.88809 1.00000
  Pm2 Pm 0.01517 0.15511 0.28738 1.00000
  Nd1 Nd 0.61778 0.93868 0.49299 1.00000
  Nd2 Nd 0.21280 0.28590 0.68234 1.00000
  Nd3 Nd 0.41796 0.38168 0.09264 1.00000
  Nd4 Nd 0.22821 0.73624 0.71433 1.00000
  Nd5 Nd 0.41257 0.84296 0.08274 1.00000
  Nd6 Nd 0.60244 0.48855 0.46118 1.00000
  Mg1 Mg 0.00991 0.67365 0.27677 1.00000
  Mg2 Mg 0.82010 0.55071 0.89828 1.00000
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