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NaPmNd

Alexandria ALEX

Alex-ID: agm005659550 · Space group: Cmcm (#63)

Basic Information

Formula
NaPmNd
Alex-ID
agm005659550
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
217.43
ų
Cell a
5.7439
Å
Cell b
3.5677
Å
Cell c
10.7586
Å
α angle
99.53
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPmNd
Na
2.00 · 33.3%
Pm
2.00 · 33.3%
Nd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
0.1348
eV/atom
Corrected total energy
-20.8750
eV
Raw total energy
-20.8750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
7.2644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8685_spg12

Decomposition

Pm2Nd Na Nd

Computed at

2023-06-19 11:13:54.987367

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: agm005659550).

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 agm005659550
data_agm005659550
_cell_length_a     5.74389
_cell_length_b     3.56773
_cell_length_c     10.75863
_cell_angle_alpha  99.52926
_cell_angle_beta   89.99468
_cell_angle_gamma  90.00009
_cell_volume       217.43034
_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
  Na1 Na 0.84621 0.78631 0.99589 1.00000
  Na2 Na 0.34802 0.20246 0.82763 1.00000
  Pm1 Pm 0.34681 0.38520 0.19146 1.00000
  Pm2 Pm 0.84668 0.60518 0.63210 1.00000
  Nd1 Nd 0.34671 0.03470 0.49124 1.00000
  Nd2 Nd 0.84678 0.95569 0.33231 1.00000
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