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ThPa2P3

Alexandria ALEX

Alex-ID: agm017493719 · Space group: C2/m (#12)

Basic Information

Formula
ThPa2P3
Alex-ID
agm017493719
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.87
ų
Cell a
6.9743
Å
Cell b
6.9743
Å
Cell c
6.9695
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPa2P3
Th
2.00 · 16.7%
Pa
4.00 · 33.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-1.3883
eV/atom
Corrected total energy
-101.9580
eV
Raw total energy
-101.9580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
11.1589
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2113_spg1

Decomposition

PaP ThP

Computed at

2025-04-15 08:05:50

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: agm017493719).

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 agm017493719
data_agm017493719
_cell_length_a     6.97433
_cell_length_b     6.97433
_cell_length_c     6.96947
_cell_angle_alpha  80.39792
_cell_angle_beta   99.60208
_cell_angle_gamma  60.03174
_cell_volume       276.87182
_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
  Th1 Th 0.66611 0.66611 0.00000 1.00000
  Th2 Th 0.33389 0.33389 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Pa3 Pa 0.83027 0.83027 0.50000 1.00000
  Pa4 Pa 0.16973 0.16973 0.50000 1.00000
  P1 P 0.76114 0.23886 0.26070 1.00000
  P2 P 0.23886 0.76114 0.73930 1.00000
  P3 P 0.08559 0.58821 0.25745 1.00000
  P4 P 0.41179 0.91441 0.25745 1.00000
  P5 P 0.58821 0.08559 0.74255 1.00000
  P6 P 0.91441 0.41179 0.74255 1.00000
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