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Tb3Ce2PrAs6

Alexandria ALEX

Alex-ID: agm025508347 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Ce2PrAs6
Alex-ID
agm025508347
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.83
ų
Cell a
9.3736
Å
Cell b
9.3736
Å
Cell c
8.3871
Å
α angle
77.04
°
β angle
102.96
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ce2PrAs6
Tb
3.00 · 25.0%
Ce
2.00 · 16.7%
Pr
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.4949
eV/atom
Corrected total energy
-76.3845
eV
Raw total energy
-76.3845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
11.8864
Total magnetisation
1.2418
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Tb2CeAs3 CePr2As3

Computed at

2024-12-30 21:39:59

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: agm025508347).

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 agm025508347
data_agm025508347
_cell_length_a     9.37361
_cell_length_b     9.37361
_cell_length_c     8.38713
_cell_angle_alpha  77.04305
_cell_angle_beta   102.95695
_cell_angle_gamma  154.13794
_cell_volume       312.83185
_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 0.83283 0.16717 0.66471 1.00000
  Tb3 Tb 0.16717 0.83283 0.33529 1.00000
  Ce1 Ce 0.16522 0.83478 0.83048 1.00000
  Ce2 Ce 0.83478 0.16522 0.16952 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  As1 As 0.33085 0.66915 0.91363 1.00000
  As2 As 0.33347 0.66653 0.41868 1.00000
  As3 As 0.66915 0.33085 0.08637 1.00000
  As4 As 0.00104 0.99896 0.25770 1.00000
  As5 As 0.99896 0.00104 0.74230 1.00000
  As6 As 0.66653 0.33347 0.58132 1.00000
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