Navigation

HEAS Data Platform · Materials Science Database

NaPrTm

Alexandria ALEX

Alex-ID: agm005659646 · Space group: P6/mmm (#191)

Basic Information

Formula
NaPrTm
Alex-ID
agm005659646
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
199.74
ų
Cell a
5.6510
Å
Cell b
5.6506
Å
Cell c
7.2232
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPrTm
Na
2.00 · 33.3%
Pr
2.00 · 33.3%
Tm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1718
eV/atom
Formation energy
0.1708
eV/atom
Corrected total energy
-20.1242
eV
Raw total energy
-20.1242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2632
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

PrTm2 Na Pr

Computed at

2023-06-17 21:28:51.107156

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: agm005659646).

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 agm005659646
data_agm005659646
_cell_length_a     5.65104
_cell_length_b     5.65059
_cell_length_c     7.22318
_cell_angle_alpha  89.99875
_cell_angle_beta   90.00104
_cell_angle_gamma  59.99710
_cell_volume       199.74156
_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 0.62850 0.97862 0.79035 1.00000
  Na2 Na 0.96184 0.31196 0.79129 1.00000
  Pr1 Pr 0.29547 0.64528 0.52397 1.00000
  Pr2 Pr 0.29550 0.64527 0.05756 1.00000
  Tm1 Tm 0.62891 0.97861 0.29057 1.00000
  Tm2 Tm 0.96225 0.31193 0.29095 1.00000
Get direct link