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Tb(ZrP2)2

Alexandria ALEX

Alex-ID: agm003454841 · Space group: Cmcm (#63)

Basic Information

Formula
Tb(ZrP2)2
Alex-ID
agm003454841
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
282.79
ų
Cell a
3.8043
Å
Cell b
6.6184
Å
Cell c
11.7264
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(ZrP2)2
Tb
2.00 · 14.3%
Zr
4.00 · 28.6%
P
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
-1.0320
eV/atom
Corrected total energy
-101.1848
eV
Raw total energy
-101.1848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

ZrP2 ZrP TbP

Computed at

2022-02-18 20:45:32.633282

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: agm003454841).

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 agm003454841
data_agm003454841
_cell_length_a     3.80426
_cell_length_b     6.61837
_cell_length_c     11.72644
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.70247
_cell_volume       282.79166
_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 0.59770 0.19539 0.75000 1.00000
  Tb2 Tb 0.40230 0.80461 0.25000 1.00000
  Zr1 Zr 0.13624 0.27249 0.45008 1.00000
  Zr2 Zr 0.86376 0.72751 0.95008 1.00000
  Zr3 Zr 0.13624 0.27249 0.04992 1.00000
  Zr4 Zr 0.86376 0.72751 0.54992 1.00000
  P1 P 0.75674 0.51348 0.14476 1.00000
  P2 P 0.75674 0.51348 0.35524 1.00000
  P3 P 0.24326 0.48652 0.85524 1.00000
  P4 P 0.24326 0.48652 0.64476 1.00000
  P5 P 0.93973 0.87947 0.75000 1.00000
  P6 P 0.06027 0.12053 0.25000 1.00000
  P7 P 0.50000 0.00000 0.00000 1.00000
  P8 P 0.50000 0.00000 0.50000 1.00000
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