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PrTiNbGe2

Alexandria ALEX

Alex-ID: agm005015685 · Space group: I-4m2 (#119)

Basic Information

Formula
PrTiNbGe2
Alex-ID
agm005015685
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
102.16
ų
Cell a
4.1001
Å
Cell b
4.1001
Å
Cell c
6.7330
Å
α angle
107.73
°
β angle
107.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTiNbGe2
Pr
1.00 · 20.0%
Ti
1.00 · 20.0%
Nb
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-0.6367
eV/atom
Corrected total energy
-35.1669
eV
Raw total energy
-35.1669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Pr2Nb3Ge4 TiNbGe Ti5Ge3 Pr4Ge3

Computed at

2022-08-05 03:14:45.155704

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: agm005015685).

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 agm005015685
data_agm005015685
_cell_length_a     4.10009
_cell_length_b     4.10009
_cell_length_c     6.73302
_cell_angle_alpha  107.72668
_cell_angle_beta   107.72668
_cell_angle_gamma  90.00000
_cell_volume       102.15670
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.60748 0.60748 0.21495 1.00000
  Ge2 Ge 0.39252 0.39252 0.78505 1.00000
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