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Tb3Pr2SmAs6

Alexandria ALEX

Alex-ID: agm042441007 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Pr2SmAs6
Alex-ID
agm042441007
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.33
ų
Cell a
7.2900
Å
Cell b
7.2900
Å
Cell c
7.2887
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr2SmAs6
Tb
3.00 · 25.0%
Pr
2.00 · 16.7%
Sm
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.5178
eV/atom
Corrected total energy
-74.2995
eV
Raw total energy
-74.2995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3177
eV
DOS at Fermi level
1.7171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_505_spg12

Decomposition

Tb3SmAs4 PrAs

Computed at

2025-03-02 06:34:20

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: agm042441007).

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 agm042441007
data_agm042441007
_cell_length_a     7.29002
_cell_length_b     7.29002
_cell_length_c     7.28869
_cell_angle_alpha  80.40446
_cell_angle_beta   99.59554
_cell_angle_gamma  60.01711
_cell_volume       316.33067
_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 0.16738 0.16738 0.00000 1.00000
  Tb2 Tb 0.83262 0.83262 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.33359 0.33359 0.50000 1.00000
  Pr2 Pr 0.66641 0.66641 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  As1 As 0.41638 0.91402 0.75815 1.00000
  As2 As 0.24399 0.75601 0.24130 1.00000
  As3 As 0.58362 0.08598 0.24185 1.00000
  As4 As 0.08598 0.58362 0.75815 1.00000
  As5 As 0.75601 0.24399 0.75870 1.00000
  As6 As 0.91402 0.41638 0.24185 1.00000
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