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Tb2Fe4GeP3

Alexandria ALEX

Alex-ID: agm034256115 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Tb2Fe4GeP3
Alex-ID
agm034256115
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
144.80
ų
Cell a
3.8700
Å
Cell b
3.8700
Å
Cell c
9.6678
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Fe4GeP3
Tb
2.00 · 20.0%
Fe
4.00 · 40.0%
Ge
1.00 · 10.0%
P
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8800
eV/atom
Corrected total energy
-72.7621
eV
Raw total energy
-72.7621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_66_spg1

Decomposition

Tb2Fe4GeP3

Computed at

2025-01-06 20:31:05

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: agm034256115).

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 agm034256115
data_agm034256115
_cell_length_a     3.87004
_cell_length_b     3.87004
_cell_length_c     9.66780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.79665
_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 0.50000 0.50000 0.99464 1.00000
  Tb2 Tb 0.00000 0.00000 0.50115 1.00000
  Fe1 Fe 0.50000 0.00000 0.26185 1.00000
  Fe2 Fe 0.00000 0.50000 0.74663 1.00000
  Fe3 Fe 0.00000 0.50000 0.26185 1.00000
  Fe4 Fe 0.50000 0.00000 0.74663 1.00000
  Ge1 Ge 0.00000 0.00000 0.12794 1.00000
  P1 P 0.50000 0.50000 0.63271 1.00000
  P2 P 0.50000 0.50000 0.36626 1.00000
  P3 P 0.00000 0.00000 0.86056 1.00000
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