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Sr3Tb(PaP3)2

Alexandria ALEX

Alex-ID: agm030562091 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Tb(PaP3)2
Alex-ID
agm030562091
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.90
ų
Cell a
9.3746
Å
Cell b
9.3746
Å
Cell c
8.4102
Å
α angle
75.58
°
β angle
104.42
°
γ angle
154.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Tb(PaP3)2
Sr
3.00 · 25.0%
Tb
1.00 · 8.3%
Pa
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-1.2840
eV/atom
Corrected total energy
-76.5656
eV
Raw total energy
-76.5656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0234
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Tb5PaP6 Sr2PaP3 PaP

Computed at

2025-01-24 23:05:28

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: agm030562091).

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 agm030562091
data_agm030562091
_cell_length_a     9.37461
_cell_length_b     9.37461
_cell_length_c     8.41021
_cell_angle_alpha  75.58025
_cell_angle_beta   104.41975
_cell_angle_gamma  154.38850
_cell_volume       308.90190
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.83551 0.16449 0.16743 1.00000
  Sr3 Sr 0.16449 0.83551 0.83257 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.83541 0.16459 0.67110 1.00000
  Pa2 Pa 0.16459 0.83541 0.32890 1.00000
  P1 P 0.33749 0.66251 0.89319 1.00000
  P2 P 0.67589 0.32411 0.56044 1.00000
  P3 P 0.66251 0.33749 0.10681 1.00000
  P4 P 0.01040 0.98960 0.24074 1.00000
  P5 P 0.98960 0.01040 0.75926 1.00000
  P6 P 0.32411 0.67589 0.43956 1.00000
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