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Tb3Er2PaP6

Alexandria ALEX

Alex-ID: agm048945697 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb3Er2PaP6
Alex-ID
agm048945697
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.88
ų
Cell a
6.9099
Å
Cell b
6.9099
Å
Cell c
6.9201
Å
α angle
80.44
°
β angle
99.56
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Er2PaP6
Tb
3.00 · 25.0%
Er
2.00 · 16.7%
Pa
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5816
eV/atom
Corrected total energy
-83.9596
eV
Raw total energy
-83.9596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
3.4151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tb3Er2PaP6

Computed at

2025-01-24 22:58:14

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: agm048945697).

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 agm048945697
data_agm048945697
_cell_length_a     6.90993
_cell_length_b     6.90993
_cell_length_c     6.92005
_cell_angle_alpha  80.43865
_cell_angle_beta   99.56135
_cell_angle_gamma  59.99597
_cell_volume       269.88185
_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
  Tb1 Tb 0.16787 0.16787 0.00000 1.00000
  Tb2 Tb 0.83213 0.83213 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.33362 0.33362 0.50000 1.00000
  Er2 Er 0.66638 0.66638 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  P1 P 0.41082 0.91862 0.74451 1.00000
  P2 P 0.24782 0.75218 0.25640 1.00000
  P3 P 0.58918 0.08138 0.25549 1.00000
  P4 P 0.08138 0.58918 0.74451 1.00000
  P5 P 0.75218 0.24782 0.74360 1.00000
  P6 P 0.91862 0.41082 0.25549 1.00000
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