Navigation

HEAS Data Platform · Materials Science Database

Pm(PaB3)2

Alexandria ALEX

Alex-ID: agm005609158 · Space group: P6/mmm (#191)

Basic Information

Formula
Pm(PaB3)2
Alex-ID
agm005609158
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
111.31
ų
Cell a
4.0725
Å
Cell b
5.6180
Å
Cell c
5.6179
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(PaB3)2
Pm
1.00 · 11.1%
Pa
2.00 · 22.2%
B
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.5293
eV/atom
Corrected total energy
-68.5766
eV
Raw total energy
-68.5766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

PaB2 Pm PmB4

Computed at

2023-07-06 11:16:43.792714

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: agm005609158).

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 agm005609158
data_agm005609158
_cell_length_a     4.07246
_cell_length_b     5.61795
_cell_length_c     5.61795
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       111.31220
_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
  Pm1 Pm 0.00000 0.00000 1.00000 1.00000
  Pa1 Pa 0.00000 0.33333 0.66667 1.00000
  Pa2 Pa 1.00000 0.66667 0.33333 1.00000
  B1 B 0.50000 0.33863 0.33863 1.00000
  B2 B 0.50000 0.66137 0.66137 1.00000
  B3 B 0.50000 0.00000 0.66137 1.00000
  B4 B 0.50000 0.66137 1.00000 1.00000
  B5 B 0.50000 0.33863 0.00000 1.00000
  B6 B 0.50000 1.00000 0.33863 1.00000
Get direct link