Navigation

HEAS Data Platform · Materials Science Database

Pm4Nd2Mg

Alexandria ALEX

Alex-ID: agm003449142 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm4Nd2Mg
Alex-ID
agm003449142
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
465.97
ų
Cell a
6.0904
Å
Cell b
6.7196
Å
Cell c
11.7939
Å
α angle
90.00
°
β angle
105.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd2Mg
Pm
8.00 · 57.1%
Nd
4.00 · 28.6%
Mg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
0.0798
eV/atom
Corrected total energy
-59.1661
eV
Raw total energy
-59.1661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
18.4316
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

PmNdMg2 Pm2Nd Pm

Computed at

2022-02-18 00:28:02.474783

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: agm003449142).

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 agm003449142
data_agm003449142
_cell_length_a     6.09041
_cell_length_b     6.71964
_cell_length_c     11.79385
_cell_angle_alpha  90.00000
_cell_angle_beta   105.11513
_cell_angle_gamma  90.00000
_cell_volume       465.96907
_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 0.64172 0.49954 0.28394 1.00000
  Pm2 Pm 0.01024 0.75000 0.87643 1.00000
  Pm3 Pm 0.98976 0.25000 0.12357 1.00000
  Pm4 Pm 0.64172 0.00046 0.28394 1.00000
  Pm5 Pm 0.85132 0.25000 0.55901 1.00000
  Pm6 Pm 0.35828 0.99954 0.71606 1.00000
  Pm7 Pm 0.35828 0.50046 0.71606 1.00000
  Pm8 Pm 0.14868 0.75000 0.44099 1.00000
  Nd1 Nd 0.59079 0.75000 0.00734 1.00000
  Nd2 Nd 0.40921 0.25000 0.99266 1.00000
  Nd3 Nd 0.28085 0.25000 0.42790 1.00000
  Nd4 Nd 0.71915 0.75000 0.57210 1.00000
  Mg1 Mg 0.14482 0.75000 0.16624 1.00000
  Mg2 Mg 0.85518 0.25000 0.83376 1.00000
Get direct link