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TbPa2GeN5

Alexandria ALEX

Alex-ID: agm005149736 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbPa2GeN5
Alex-ID
agm005149736
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
252.27
ų
Cell a
3.2913
Å
Cell b
8.2113
Å
Cell c
9.5277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPa2GeN5
Tb
2.00 · 11.1%
Pa
4.00 · 22.2%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3612
eV/atom
Formation energy
-1.2367
eV/atom
Corrected total energy
-158.2788
eV
Raw total energy
-158.2788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
12.5361
Total magnetisation
2.1396
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Pa7N12 TbN Ge Ge3N4

Computed at

2023-01-16 19:36:29.750996

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: agm005149736).

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 agm005149736
data_agm005149736
_cell_length_a     3.29127
_cell_length_b     8.21132
_cell_length_c     9.52770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.56095
_cell_volume       252.26841
_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
  Tb1 Tb 0.78291 0.56583 0.50396 1.00000
  Tb2 Tb 0.21709 0.43417 0.00396 1.00000
  Pa1 Pa 0.88704 0.77408 0.80561 1.00000
  Pa2 Pa 0.09903 0.19806 0.67565 1.00000
  Pa3 Pa 0.11296 0.22592 0.30561 1.00000
  Pa4 Pa 0.90097 0.80194 0.17565 1.00000
  Ge1 Ge 0.55247 0.10494 0.95487 1.00000
  Ge2 Ge 0.44753 0.89506 0.45487 1.00000
  N1 N 0.36235 0.72469 0.00792 1.00000
  N2 N 0.65596 0.31191 0.85445 1.00000
  N3 N 0.49358 0.98717 0.78378 1.00000
  N4 N 0.31507 0.63013 0.68463 1.00000
  N5 N 0.96351 0.92702 0.55311 1.00000
  N6 N 0.63765 0.27531 0.50792 1.00000
  N7 N 0.34404 0.68809 0.35445 1.00000
  N8 N 0.50642 0.01283 0.28378 1.00000
  N9 N 0.68493 0.36987 0.18463 1.00000
  N10 N 0.03649 0.07298 0.05311 1.00000
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