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Tb3Ce2PrP6

Alexandria ALEX

Alex-ID: agm034176472 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Ce2PrP6
Alex-ID
agm034176472
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.42
ų
Cell a
9.1124
Å
Cell b
9.1124
Å
Cell c
8.1545
Å
α angle
77.04
°
β angle
102.96
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ce2PrP6
Tb
3.00 · 25.0%
Ce
2.00 · 16.7%
Pr
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.5583
eV/atom
Corrected total energy
-81.7073
eV
Raw total energy
-81.7073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
10.4932
Total magnetisation
0.9543
μB

Additional Information

Prototype ID

AB2C3D6_206_spg12

Decomposition

CePr2P3 Tb2CeP3

Computed at

2024-12-23 09:25:48

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: agm034176472).

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 agm034176472
data_agm034176472
_cell_length_a     9.11241
_cell_length_b     9.11241
_cell_length_c     8.15445
_cell_angle_alpha  77.04378
_cell_angle_beta   102.95622
_cell_angle_gamma  154.13983
_cell_volume       287.42033
_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 0.50000 1.00000
  Tb2 Tb 0.16710 0.83290 0.33552 1.00000
  Tb3 Tb 0.83290 0.16710 0.66448 1.00000
  Ce1 Ce 0.83461 0.16539 0.16973 1.00000
  Ce2 Ce 0.16539 0.83461 0.83027 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  P1 P 0.66956 0.33044 0.08569 1.00000
  P2 P 0.66665 0.33335 0.58236 1.00000
  P3 P 0.33044 0.66956 0.91431 1.00000
  P4 P 0.99945 0.00055 0.74227 1.00000
  P5 P 0.00055 0.99945 0.25773 1.00000
  P6 P 0.33335 0.66665 0.41764 1.00000
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