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NaAcPr

Alexandria ALEX

Alex-ID: agm005659641 · Space group: Cmcm (#63)

Basic Information

Formula
NaAcPr
Alex-ID
agm005659641
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
245.26
ų
Cell a
5.8765
Å
Cell b
3.7767
Å
Cell c
11.2105
Å
α angle
99.68
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAcPr
Na
2.00 · 33.3%
Ac
2.00 · 33.3%
Pr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
0.0891
eV/atom
Corrected total energy
-19.8882
eV
Raw total energy
-19.8882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
6.3973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_684_spg38

Decomposition

Na Ac Pr

Computed at

2023-06-19 11:22:46.861329

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: agm005659641).

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 agm005659641
data_agm005659641
_cell_length_a     5.87646
_cell_length_b     3.77666
_cell_length_c     11.21046
_cell_angle_alpha  99.67987
_cell_angle_beta   89.99428
_cell_angle_gamma  90.00021
_cell_volume       245.25584
_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 0.78766 0.99860 1.00000
  Na2 Na 0.34802 0.20111 0.82493 1.00000
  Ac1 Ac 0.34681 0.38321 0.18749 1.00000
  Ac2 Ac 0.84667 0.60717 0.63606 1.00000
  Pr1 Pr 0.34671 0.03389 0.48960 1.00000
  Pr2 Pr 0.84679 0.95650 0.33396 1.00000
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