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Pr8TeH4

Alexandria ALEX

Alex-ID: agm097689901 · Space group: Pm (#6)

Basic Information

Formula
Pr8TeH4
Alex-ID
agm097689901
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
327.63
ų
Cell a
3.9634
Å
Cell b
9.6212
Å
Cell c
9.7777
Å
α angle
118.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8TeH4
Pr
8.00 · 61.5%
Te
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-0.4558
eV/atom
Corrected total energy
-60.2970
eV
Raw total energy
-60.2970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0661
eV
DOS at Fermi level
9.5627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1609_spg8

Decomposition

PrTe Pr PrH2

Computed at

2025-06-16 00:21:43

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: agm097689901).

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 agm097689901
data_agm097689901
_cell_length_a     3.96338
_cell_length_b     9.62124
_cell_length_c     9.77767
_cell_angle_alpha  118.51131
_cell_angle_beta   89.99697
_cell_angle_gamma  90.00235
_cell_volume       327.63044
_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 0.34607 0.02146 0.38001 1.00000
  Pr2 Pr 0.34608 0.41325 0.01506 1.00000
  Pr3 Pr 0.84597 0.69982 0.34365 1.00000
  Pr4 Pr 0.34624 0.64482 0.63813 1.00000
  Pr5 Pr 0.84623 0.31520 0.30130 1.00000
  Pr6 Pr 0.84609 0.33426 0.66715 1.00000
  Pr7 Pr 0.84619 0.76990 0.00824 1.00000
  Pr8 Pr 0.84625 0.02834 0.76019 1.00000
  Te1 Te 0.34623 0.05718 0.04074 1.00000
  H1 H 0.84628 0.78882 0.77374 1.00000
  H2 H 0.84605 0.02610 0.51890 1.00000
  H3 H 0.84608 0.56401 0.06860 1.00000
  H4 H 0.34625 0.33683 0.48428 1.00000
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