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TbCe2(PrAs2)3

Alexandria ALEX

Alex-ID: agm032689751 · Space group: C2/m (#12)

Basic Information

Formula
TbCe2(PrAs2)3
Alex-ID
agm032689751
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.56
ų
Cell a
9.4969
Å
Cell b
9.4969
Å
Cell c
8.5036
Å
α angle
77.11
°
β angle
102.89
°
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
0.0058
eV/atom
Formation energy
-1.4837
eV/atom
Corrected total energy
-76.5534
eV
Raw total energy
-76.5534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
11.5799
Total magnetisation
1.1922
μB

Additional Information

Prototype ID

AB2C3D6_498_spg12

Decomposition

Tb2CeAs3 CePr2As3

Computed at

2024-12-02 20:44:52

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: agm032689751).

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 agm032689751
data_agm032689751
_cell_length_a     9.49687
_cell_length_b     9.49687
_cell_length_c     8.50362
_cell_angle_alpha  77.10861
_cell_angle_beta   102.89139
_cell_angle_gamma  154.14676
_cell_volume       325.56075
_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 0.16693 0.83307 0.33391 1.00000
  Ce2 Ce 0.83307 0.16693 0.66609 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.83502 0.16498 0.16708 1.00000
  Pr3 Pr 0.16498 0.83502 0.83292 1.00000
  As1 As 0.33421 0.66579 0.42256 1.00000
  As2 As 0.33292 0.66708 0.90991 1.00000
  As3 As 0.66579 0.33421 0.57744 1.00000
  As4 As 0.99708 0.00292 0.74089 1.00000
  As5 As 0.00292 0.99708 0.25911 1.00000
  As6 As 0.66708 0.33292 0.09009 1.00000
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