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Pm2Nd4Mg

Alexandria ALEX

Alex-ID: agm005890567 · Space group: P-42m (#111)

Basic Information

Formula
Pm2Nd4Mg
Alex-ID
agm005890567
Elements
3
Sites
7
Space group
P-42m (#111)
Crystal system
tetragonal
Volume
262.13
ų
Cell a
4.7698
Å
Cell b
4.7698
Å
Cell c
11.5218
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd4Mg
Pm
2.00 · 28.6%
Nd
4.00 · 57.1%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.5404
eV/atom
Formation energy
0.5067
eV/atom
Corrected total energy
-26.6385
eV
Raw total energy
-26.6385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
10.7004
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C4_2515_spg111

Decomposition

PmNdMg2 Pm2Nd Nd

Computed at

2023-10-13 19:26:08

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: agm005890567).

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 agm005890567
data_agm005890567
_cell_length_a     4.76981
_cell_length_b     4.76981
_cell_length_c     11.52180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.13311
_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 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.74086 0.25914 0.76497 1.00000
  Nd2 Nd 0.25914 0.25914 0.23503 1.00000
  Nd3 Nd 0.25914 0.74086 0.76497 1.00000
  Nd4 Nd 0.74086 0.74086 0.23503 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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