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Tb3Co6P5

Alexandria ALEX

Alex-ID: agm016546207 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Tb3Co6P5
Alex-ID
agm016546207
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
400.07
ų
Cell a
3.7195
Å
Cell b
9.3514
Å
Cell c
11.5022
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Co6P5
Tb
6.00 · 21.4%
Co
12.00 · 42.9%
P
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.9581
eV/atom
Corrected total energy
-194.2041
eV
Raw total energy
-194.2041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
22.9253
Total magnetisation
1.6695
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

TbCo3P2 TbP

Computed at

2025-03-23 06:59:16

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: agm016546207).

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 agm016546207
data_agm016546207
_cell_length_a     3.71946
_cell_length_b     9.35140
_cell_length_c     11.50217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.06975
_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 0.75065 0.15619 1.00000
  Tb2 Tb 0.00000 0.24935 0.65619 1.00000
  Tb3 Tb 0.00000 0.24935 0.34381 1.00000
  Tb4 Tb 0.50000 0.74428 0.50000 1.00000
  Tb5 Tb 0.00000 0.25572 0.00000 1.00000
  Tb6 Tb 0.50000 0.75065 0.84381 1.00000
  Co1 Co 0.50000 0.98908 0.32991 1.00000
  Co2 Co 0.00000 0.01092 0.17009 1.00000
  Co3 Co 0.00000 0.59493 0.30409 1.00000
  Co4 Co 0.00000 0.49369 0.50000 1.00000
  Co5 Co 0.50000 0.50631 0.00000 1.00000
  Co6 Co 0.50000 0.40507 0.19591 1.00000
  Co7 Co 0.50000 0.40507 0.80409 1.00000
  Co8 Co 0.00000 0.97975 0.50000 1.00000
  Co9 Co 0.50000 0.98908 0.67009 1.00000
  Co10 Co 0.00000 0.59493 0.69591 1.00000
  Co11 Co 0.50000 0.02025 0.00000 1.00000
  Co12 Co 0.00000 0.01092 0.82991 1.00000
  P1 P 0.50000 0.48421 0.37791 1.00000
  P2 P 0.50000 0.14853 0.17400 1.00000
  P3 P 0.50000 0.10875 0.50000 1.00000
  P4 P 0.00000 0.51579 0.12209 1.00000
  P5 P 0.00000 0.89125 0.00000 1.00000
  P6 P 0.50000 0.48421 0.62209 1.00000
  P7 P 0.00000 0.51579 0.87791 1.00000
  P8 P 0.50000 0.14853 0.82600 1.00000
  P9 P 0.00000 0.85147 0.32600 1.00000
  P10 P 0.00000 0.85147 0.67400 1.00000
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