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Pm3NdMg3

Alexandria ALEX

Alex-ID: agm003545704 · Space group: C2/m (#12)

Basic Information

Formula
Pm3NdMg3
Alex-ID
agm003545704
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
431.35
ų
Cell a
6.5247
Å
Cell b
6.5247
Å
Cell c
10.9006
Å
α angle
91.07
°
β angle
91.07
°
γ angle
111.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3NdMg3
Pm
6.00 · 42.9%
Nd
2.00 · 14.3%
Mg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1804
eV/atom
Formation energy
0.0843
eV/atom
Corrected total energy
-46.4359
eV
Raw total energy
-46.4359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
18.9535
Total magnetisation
1.7755
μB

Additional Information

Prototype ID

AB3C3_343_spg12

Decomposition

Pm2NdMg3 Pm

Computed at

2022-04-03 03:08:40.505788

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: agm003545704).

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 agm003545704
data_agm003545704
_cell_length_a     6.52469
_cell_length_b     6.52469
_cell_length_c     10.90057
_cell_angle_alpha  91.06960
_cell_angle_beta   91.06960
_cell_angle_gamma  111.55917
_cell_volume       431.35027
_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 0.53896 0.53896 0.33655 1.00000
  Pm2 Pm 0.17477 0.82523 0.50000 1.00000
  Pm3 Pm 0.82523 0.17477 0.50000 1.00000
  Pm4 Pm 0.22862 0.77138 0.00000 1.00000
  Pm5 Pm 0.77138 0.22862 0.00000 1.00000
  Pm6 Pm 0.46104 0.46104 0.66345 1.00000
  Nd1 Nd 0.71033 0.71033 0.98868 1.00000
  Nd2 Nd 0.28967 0.28967 0.01132 1.00000
  Mg1 Mg 0.00058 0.00058 0.24185 1.00000
  Mg2 Mg 0.98264 0.49944 0.74992 1.00000
  Mg3 Mg 0.49944 0.98264 0.74992 1.00000
  Mg4 Mg 0.01736 0.50056 0.25008 1.00000
  Mg5 Mg 0.50056 0.01736 0.25008 1.00000
  Mg6 Mg 0.99942 0.99942 0.75815 1.00000
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