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Pm2Nd8Mg

Alexandria ALEX

Alex-ID: agm005863333 · Space group: Immm (#71)

Basic Information

Formula
Pm2Nd8Mg
Alex-ID
agm005863333
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
384.26
ų
Cell a
5.7000
Å
Cell b
7.7872
Å
Cell c
9.9110
Å
α angle
113.13
°
β angle
106.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd8Mg
Pm
2.00 · 18.2%
Nd
8.00 · 72.7%
Mg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1223
eV/atom
Formation energy
0.1008
eV/atom
Corrected total energy
-48.1656
eV
Raw total energy
-48.1656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
18.5100
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

PmNdMg2 Pm2Nd Nd

Computed at

2023-09-27 03:33:43

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: agm005863333).

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 agm005863333
data_agm005863333
_cell_length_a     5.70000
_cell_length_b     7.78723
_cell_length_c     9.91096
_cell_angle_alpha  113.13229
_cell_angle_beta   106.71197
_cell_angle_gamma  90.00000
_cell_volume       384.26298
_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 0.19495 0.69494 0.38991 1.00000
  Pm2 Pm 0.80505 0.30506 0.61009 1.00000
  Nd1 Nd 0.63428 0.85344 0.26855 1.00000
  Nd2 Nd 0.36573 0.58490 0.73146 1.00000
  Nd3 Nd 0.17431 0.17432 0.34862 1.00000
  Nd4 Nd 0.99999 0.26433 0.99999 1.00000
  Nd5 Nd 0.82569 0.82568 0.65138 1.00000
  Nd6 Nd 0.63427 0.41510 0.26854 1.00000
  Nd7 Nd 0.36572 0.14656 0.73145 1.00000
  Nd8 Nd 0.00001 0.73567 0.00001 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
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