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TbCe2(PrAs2)3

Alexandria ALEX

Alex-ID: agm004619630 · Space group: C2/m (#12)

Basic Information

Formula
TbCe2(PrAs2)3
Alex-ID
agm004619630
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.07
ų
Cell a
7.3519
Å
Cell b
7.3519
Å
Cell c
7.3639
Å
α angle
99.58
°
β angle
99.58
°
γ angle
120.00
°

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
0.0039
eV/atom
Formation energy
-1.4856
eV/atom
Corrected total energy
-76.5760
eV
Raw total energy
-76.5760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
11.7831
Total magnetisation
1.1259
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

CePr2As3 Tb2CeAs3

Computed at

2022-06-26 07:36:24.242646

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: agm004619630).

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 agm004619630
data_agm004619630
_cell_length_a     7.35191
_cell_length_b     7.35191
_cell_length_c     7.36391
_cell_angle_alpha  99.57842
_cell_angle_beta   99.57842
_cell_angle_gamma  119.99549
_cell_volume       325.06807
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.33335 0.66665 0.00000 1.00000
  Ce2 Ce 0.66665 0.33335 0.00000 1.00000
  Pr1 Pr 0.16681 0.83319 0.50000 1.00000
  Pr2 Pr 0.83319 0.16681 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  As1 As 0.91995 0.58694 0.75981 1.00000
  As2 As 0.74743 0.74743 0.24115 1.00000
  As3 As 0.08005 0.41306 0.24019 1.00000
  As4 As 0.58694 0.91995 0.75981 1.00000
  As5 As 0.25257 0.25257 0.75885 1.00000
  As6 As 0.41306 0.08005 0.24019 1.00000
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