Navigation

HEAS Data Platform · Materials Science Database

Tb3(NdP2)2

Alexandria ALEX

Alex-ID: agm005689980 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(NdP2)2
Alex-ID
agm005689980
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.81
ų
Cell a
4.0387
Å
Cell b
6.9904
Å
Cell c
9.1191
Å
α angle
74.73
°
β angle
77.21
°
γ angle
73.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(NdP2)2
Tb
3.00 · 33.3%
Nd
2.00 · 22.2%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.4059
eV/atom
Corrected total energy
-57.7342
eV
Raw total energy
-57.7342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3731
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Nd6P5 Nd TbP

Computed at

2023-06-27 22:59:50.360678

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: agm005689980).

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 agm005689980
data_agm005689980
_cell_length_a     4.03870
_cell_length_b     6.99042
_cell_length_c     9.11908
_cell_angle_alpha  74.73158
_cell_angle_beta   77.20624
_cell_angle_gamma  73.20944
_cell_volume       234.81186
_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 0.20512 0.40129 0.18847 1.00000
  Tb3 Tb 0.79488 0.59871 0.81153 1.00000
  Nd1 Nd 0.60127 0.19215 0.60531 1.00000
  Nd2 Nd 0.39873 0.80785 0.39469 1.00000
  P1 P 0.79844 0.10535 0.29776 1.00000
  P2 P 0.20156 0.89465 0.70224 1.00000
  P3 P 0.39849 0.30162 0.90141 1.00000
  P4 P 0.60151 0.69838 0.09859 1.00000
Get direct link