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TbPr2ScAs4

Alexandria ALEX

Alex-ID: agm004837726 · Space group: P2/m (#10)

Basic Information

Formula
TbPr2ScAs4
Alex-ID
agm004837726
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
204.42
ų
Cell a
4.1733
Å
Cell b
7.2169
Å
Cell c
7.2013
Å
α angle
109.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2ScAs4
Tb
1.00 · 12.5%
Pr
2.00 · 25.0%
Sc
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-1.4443
eV/atom
Corrected total energy
-50.6843
eV
Raw total energy
-50.6843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0469
eV
DOS at Fermi level
0.7552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

PrAs TbAs ScAs

Computed at

2022-07-20 00:36:05.986536

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: agm004837726).

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 agm004837726
data_agm004837726
_cell_length_a     4.17330
_cell_length_b     7.21690
_cell_length_c     7.20131
_cell_angle_alpha  109.52528
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.41855
_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 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.23637 0.22952 1.00000
  As2 As 0.50000 0.76363 0.77048 1.00000
  As3 As 0.00000 0.24833 0.76550 1.00000
  As4 As 0.00000 0.75167 0.23450 1.00000
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