Navigation

HEAS Data Platform · Materials Science Database

Tb3Ce(PrP3)2

Alexandria ALEX

Alex-ID: agm004621235 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Ce(PrP3)2
Alex-ID
agm004621235
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.53
ų
Cell a
4.0992
Å
Cell b
8.1943
Å
Cell c
9.1462
Å
α angle
102.83
°
β angle
102.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ce(PrP3)2
Tb
3.00 · 25.0%
Ce
1.00 · 8.3%
Pr
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.5600
eV/atom
Corrected total energy
-80.5778
eV
Raw total energy
-80.5778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
5.4208
Total magnetisation
0.4333
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tb5CeP6 CePr5P6

Computed at

2022-06-28 18:46:54.876182

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: agm004621235).

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 agm004621235
data_agm004621235
_cell_length_a     4.09920
_cell_length_b     8.19428
_cell_length_c     9.14618
_cell_angle_alpha  102.83458
_cell_angle_beta   102.94957
_cell_angle_gamma  90.00000
_cell_volume       291.52522
_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 0.00000 1.00000
  Tb2 Tb 0.83246 0.16680 0.66492 1.00000
  Tb3 Tb 0.16754 0.83320 0.33508 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.83314 0.66542 0.66628 1.00000
  Pr2 Pr 0.16686 0.33458 0.33372 1.00000
  P1 P 0.33420 0.92441 0.66839 1.00000
  P2 P 0.66410 0.58969 0.32820 1.00000
  P3 P 0.66580 0.07559 0.33161 1.00000
  P4 P 0.99738 0.24824 0.99477 1.00000
  P5 P 0.00262 0.75176 0.00523 1.00000
  P6 P 0.33590 0.41031 0.67180 1.00000
Get direct link