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TbCe2(PrAs2)3

Alexandria ALEX

Alex-ID: agm034863959 · Space group: C2/m (#12)

Basic Information

Formula
TbCe2(PrAs2)3
Alex-ID
agm034863959
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.40
ų
Cell a
9.4983
Å
Cell b
9.4983
Å
Cell c
8.5027
Å
α angle
76.98
°
β angle
103.02
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2(PrAs2)3
Tb
1.00 · 8.3%
Ce
2.00 · 16.7%
Pr
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.4846
eV/atom
Corrected total energy
-76.5645
eV
Raw total energy
-76.5645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
11.6554
Total magnetisation
1.1759
μB

Additional Information

Prototype ID

AB2C3D6_464_spg12

Decomposition

CePr2As3 Tb2CeAs3

Computed at

2024-12-04 19:21:04

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: agm034863959).

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 agm034863959
data_agm034863959
_cell_length_a     9.49832
_cell_length_b     9.49832
_cell_length_c     8.50270
_cell_angle_alpha  76.98098
_cell_angle_beta   103.01902
_cell_angle_gamma  154.15065
_cell_volume       325.40288
_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
  Ce1 Ce 0.83434 0.16566 0.16841 1.00000
  Ce2 Ce 0.16566 0.83434 0.83159 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.83374 0.16626 0.66557 1.00000
  Pr3 Pr 0.16626 0.83374 0.33443 1.00000
  As1 As 0.33580 0.66420 0.41214 1.00000
  As2 As 0.66873 0.33127 0.07860 1.00000
  As3 As 0.66420 0.33580 0.58786 1.00000
  As4 As 0.00190 0.99810 0.74418 1.00000
  As5 As 0.99810 0.00190 0.25582 1.00000
  As6 As 0.33127 0.66873 0.92140 1.00000
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