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NdPa2Mn3

Alexandria ALEX

Alex-ID: agm071725902 · Space group: P6/mmm (#191)

Basic Information

Formula
NdPa2Mn3
Alex-ID
agm071725902
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
115.30
ų
Cell a
5.8967
Å
Cell b
5.8967
Å
Cell c
3.8290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPa2Mn3
Nd
1.00 · 16.7%
Pa
2.00 · 33.3%
Mn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
0.0391
eV/atom
Corrected total energy
-51.0439
eV
Raw total energy
-51.0439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
6.6703
Total magnetisation
0.7241
μB

Additional Information

Prototype ID

AB2C3_611_spg65

Decomposition

PaMn2 Nd PaMn

Computed at

2025-04-13 19:26:54

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: agm071725902).

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 agm071725902
data_agm071725902
_cell_length_a     5.89668
_cell_length_b     5.89668
_cell_length_c     3.82895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99781
_cell_volume       115.30144
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.16668 0.83332 0.00000 1.00000
  Pa2 Pa 0.83332 0.16668 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
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