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Er3Pa5P8

Alexandria ALEX

Alex-ID: agm005720102 · Space group: R-3m (#166)

Basic Information

Formula
Er3Pa5P8
Alex-ID
agm005720102
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
351.67
ų
Cell a
7.9199
Å
Cell b
7.9199
Å
Cell c
7.9258
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Pa5P8
Er
3.00 · 18.8%
Pa
5.00 · 31.3%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-1.4167
eV/atom
Corrected total energy
-127.1279
eV
Raw total energy
-127.1279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Er5PaP6 PaP

Computed at

2023-06-30 16:06:11.351026

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: agm005720102).

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 agm005720102
data_agm005720102
_cell_length_a     7.91991
_cell_length_b     7.91991
_cell_length_c     7.92583
_cell_angle_alpha  60.02472
_cell_angle_beta   60.02472
_cell_angle_gamma  60.00000
_cell_volume       351.66733
_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
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Pa4 Pa 0.00000 0.50000 0.00000 1.00000
  Pa5 Pa 0.50000 0.50000 0.50000 1.00000
  P1 P 0.25000 0.25000 0.74876 1.00000
  P2 P 0.25000 0.75124 0.74876 1.00000
  P3 P 0.75124 0.25000 0.74876 1.00000
  P4 P 0.74954 0.74954 0.75138 1.00000
  P5 P 0.75000 0.75000 0.25124 1.00000
  P6 P 0.75000 0.24876 0.25124 1.00000
  P7 P 0.24876 0.75000 0.25124 1.00000
  P8 P 0.25046 0.25046 0.24862 1.00000
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