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NaPmCl4

Alexandria ALEX

Alex-ID: agm003736723 · Space group: C2/c (#15)

Basic Information

Formula
NaPmCl4
Alex-ID
agm003736723
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
311.30
ų
Cell a
6.8592
Å
Cell b
6.9560
Å
Cell c
7.9798
Å
α angle
111.38
°
β angle
110.95
°
γ angle
99.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPmCl4
Na
2.00 · 16.7%
Pm
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-2.5060
eV/atom
Corrected total energy
-52.2416
eV
Raw total energy
-52.2416
eV

Electronic Structure

Indirect band gap
4.3209
eV
Direct band gap
4.3232
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1762_spg15

Decomposition

Na3PmCl6 PmCl3

Computed at

2022-05-04 15:34:40.804058

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: agm003736723).

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 agm003736723
data_agm003736723
_cell_length_a     6.85923
_cell_length_b     6.95597
_cell_length_c     7.97978
_cell_angle_alpha  111.38464
_cell_angle_beta   110.95051
_cell_angle_gamma  99.53876
_cell_volume       311.30281
_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 0.32457 0.57457 0.14914 1.00000
  Na2 Na 0.67543 0.42543 0.85086 1.00000
  Pm1 Pm 0.88047 0.13047 0.26094 1.00000
  Pm2 Pm 0.11953 0.86953 0.73906 1.00000
  Cl1 Cl 0.25363 0.14490 0.58474 1.00000
  Cl2 Cl 0.06444 0.82424 0.07383 1.00000
  Cl3 Cl 0.16888 0.56015 0.41526 1.00000
  Cl4 Cl 0.49061 0.75041 0.92617 1.00000
  Cl5 Cl 0.74637 0.85510 0.41526 1.00000
  Cl6 Cl 0.83112 0.43985 0.58474 1.00000
  Cl7 Cl 0.93556 0.17576 0.92617 1.00000
  Cl8 Cl 0.50939 0.24959 0.07383 1.00000
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