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Pr2Th4Sb3H2

Alexandria ALEX

Alex-ID: agm004490455 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Th4Sb3H2
Alex-ID
agm004490455
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
296.42
ų
Cell a
4.6959
Å
Cell b
4.6959
Å
Cell c
13.8462
Å
α angle
99.76
°
β angle
99.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Th4Sb3H2
Pr
2.00 · 18.2%
Th
4.00 · 36.4%
Sb
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-0.6176
eV/atom
Corrected total energy
-64.8981
eV
Raw total energy
-64.8981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3387
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3D4_37_spg139

Decomposition

PrTh3H8 Th2Sb PrThSb Pr3ThSb4

Computed at

2022-06-17 21:47:01.770926

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: agm004490455).

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 agm004490455
data_agm004490455
_cell_length_a     4.69589
_cell_length_b     4.69589
_cell_length_c     13.84625
_cell_angle_alpha  99.76297
_cell_angle_beta   99.76297
_cell_angle_gamma  90.00000
_cell_volume       296.41898
_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
  Pr1 Pr 0.29695 0.29695 0.59389 1.00000
  Pr2 Pr 0.70305 0.70305 0.40611 1.00000
  Th1 Th 0.41593 0.91593 0.83186 1.00000
  Th2 Th 0.91593 0.41593 0.83186 1.00000
  Th3 Th 0.08407 0.58407 0.16814 1.00000
  Th4 Th 0.58407 0.08407 0.16814 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.17515 0.17515 0.35030 1.00000
  Sb3 Sb 0.82485 0.82485 0.64970 1.00000
  H1 H 0.43253 0.43253 0.86506 1.00000
  H2 H 0.56747 0.56747 0.13494 1.00000
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