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Tb2CePrP4

Alexandria ALEX

Alex-ID: agm032194030 · Space group: Imma (#74)

Basic Information

Formula
Tb2CePrP4
Alex-ID
agm032194030
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
385.85
ų
Cell a
8.1700
Å
Cell b
8.1700
Å
Cell c
8.1700
Å
α angle
119.98
°
β angle
119.94
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CePrP4
Tb
4.00 · 25.0%
Ce
2.00 · 12.5%
Pr
2.00 · 12.5%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-1.5585
eV/atom
Corrected total energy
-108.1794
eV
Raw total energy
-108.1794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
11.7455
Total magnetisation
0.9189
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

CePr2P3 Tb5CeP6 Tb2CeP3

Computed at

2025-02-21 23:59:25

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: agm032194030).

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 agm032194030
data_agm032194030
_cell_length_a     8.17004
_cell_length_b     8.17004
_cell_length_c     8.17004
_cell_angle_alpha  119.97998
_cell_angle_beta   119.93864
_cell_angle_gamma  90.07050
_cell_volume       385.85459
_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 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  P1 P 0.24641 0.24703 0.50062 1.00000
  P2 P 0.24641 0.74578 0.99938 1.00000
  P3 P 0.75359 0.25422 0.00062 1.00000
  P4 P 0.75359 0.75297 0.49938 1.00000
  P5 P 0.24241 0.24958 0.99283 1.00000
  P6 P 0.75676 0.24958 0.50717 1.00000
  P7 P 0.24324 0.75042 0.49283 1.00000
  P8 P 0.75759 0.75042 0.00717 1.00000
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