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NaEr2PaSb4

Alexandria ALEX

Alex-ID: agm004840751 · Space group: P2/m (#10)

Basic Information

Formula
NaEr2PaSb4
Alex-ID
agm004840751
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
239.11
ų
Cell a
4.4081
Å
Cell b
7.5173
Å
Cell c
7.6153
Å
α angle
108.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaEr2PaSb4
Na
1.00 · 12.5%
Er
2.00 · 25.0%
Pa
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-0.6975
eV/atom
Corrected total energy
-42.0128
eV
Raw total energy
-42.0128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
2.8306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pa3Sb4 Na3Sb ErSb PaSb2

Computed at

2023-01-26 22:02:47.006041

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: agm004840751).

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 agm004840751
data_agm004840751
_cell_length_a     4.40806
_cell_length_b     7.51733
_cell_length_c     7.61526
_cell_angle_alpha  108.64120
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.10738
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.24726 0.24942 1.00000
  Sb2 Sb 0.50000 0.75274 0.75058 1.00000
  Sb3 Sb 0.00000 0.23755 0.74584 1.00000
  Sb4 Sb 0.00000 0.76245 0.25416 1.00000
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