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Tb2GeP

Alexandria ALEX

Alex-ID: agm005754140 · Space group: Cmcm (#63)

Basic Information

Formula
Tb2GeP
Alex-ID
agm005754140
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
186.33
ų
Cell a
3.9868
Å
Cell b
4.1717
Å
Cell c
11.3960
Å
α angle
100.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2GeP
Tb
4.00 · 50.0%
Ge
2.00 · 25.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.2432
eV/atom
Corrected total energy
-48.5290
eV
Raw total energy
-48.5290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
2.8360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2882_spg63

Decomposition

TbGe TbP

Computed at

2023-07-13 07:48:05.574829

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: agm005754140).

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 agm005754140
data_agm005754140
_cell_length_a     3.98680
_cell_length_b     4.17166
_cell_length_c     11.39603
_cell_angle_alpha  100.54638
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.33215
_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 0.75000 0.68800 0.37599 1.00000
  Tb2 Tb 0.25000 0.31200 0.62401 1.00000
  Tb3 Tb 0.75000 0.93296 0.86592 1.00000
  Tb4 Tb 0.25000 0.06704 0.13408 1.00000
  Ge1 Ge 0.25000 0.45865 0.91730 1.00000
  Ge2 Ge 0.75000 0.54135 0.08270 1.00000
  P1 P 0.25000 0.18821 0.37642 1.00000
  P2 P 0.75000 0.81179 0.62358 1.00000
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