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Na2PrThF8

Alexandria ALEX

Alex-ID: agm002363264 · Space group: Imm2 (#44)

Basic Information

Formula
Na2PrThF8
Alex-ID
agm002363264
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
183.04
ų
Cell a
5.5999
Å
Cell b
5.7399
Å
Cell c
6.9648
Å
α angle
114.34
°
β angle
113.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PrThF8
Pr
1.00 · 8.3%
Na
2.00 · 16.7%
Th
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-3.8102
eV/atom
Corrected total energy
-71.9313
eV
Raw total energy
-71.9313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_21_spg119

Decomposition

Na2ThF6 NaPrF4 PrF3 Th

Computed at

2019-02-26 19:50:47

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: agm002363264).

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 agm002363264
data_agm002363264
_cell_length_a     5.59987
_cell_length_b     5.73993
_cell_length_c     6.96482
_cell_angle_alpha  114.33960
_cell_angle_beta   113.70669
_cell_angle_gamma  89.99688
_cell_volume       183.04067
_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
  Pr1 Pr 0.99728 0.99734 0.99461 1.00000
  Na1 Na 0.26203 0.76205 0.52412 1.00000
  Na2 Na 0.49377 0.49387 0.98758 1.00000
  Th1 Th 0.73551 0.23550 0.47098 1.00000
  F1 F 0.63901 0.13241 0.73720 1.00000
  F2 F 0.09828 0.13253 0.73734 1.00000
  F3 F 0.89659 0.88755 0.26840 1.00000
  F4 F 0.37180 0.38087 0.26853 1.00000
  F5 F 0.09827 0.60484 0.73727 1.00000
  F6 F 0.89644 0.38098 0.26837 1.00000
  F7 F 0.63907 0.60480 0.73733 1.00000
  F8 F 0.37191 0.88745 0.26831 1.00000
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