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Tb3As2P

Alexandria ALEX

Alex-ID: agm040408767 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb3As2P
Alex-ID
agm040408767
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.45
ų
Cell a
9.1725
Å
Cell b
9.1725
Å
Cell c
9.1725
Å
α angle
154.16
°
β angle
154.16
°
γ angle
36.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3As2P
Tb
3.00 · 50.0%
As
2.00 · 33.3%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.5591
eV/atom
Corrected total energy
-37.9604
eV
Raw total energy
-37.9603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
0.9433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

TbAs TbP

Computed at

2025-04-14 05:46:10

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: agm040408767).

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 agm040408767
data_agm040408767
_cell_length_a     9.17247
_cell_length_b     9.17247
_cell_length_c     9.17247
_cell_angle_alpha  154.15538
_cell_angle_beta   154.15538
_cell_angle_gamma  36.87380
_cell_volume       146.45150
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.33607 0.33607 0.00000 1.00000
  Tb3 Tb 0.66393 0.66393 0.00000 1.00000
  As1 As 0.16690 0.16690 0.00000 1.00000
  As2 As 0.83310 0.83310 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
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