Navigation

HEAS Data Platform · Materials Science Database

TbSm2PaAs4

Alexandria ALEX

Alex-ID: agm017805141 · Space group: I-4m2 (#119)

Basic Information

Formula
TbSm2PaAs4
Alex-ID
agm017805141
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
203.19
ų
Cell a
7.2006
Å
Cell b
7.2006
Å
Cell c
7.2006
Å
α angle
131.82
°
β angle
131.82
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm2PaAs4
Tb
1.00 · 12.5%
Sm
2.00 · 25.0%
Pa
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.4170
eV/atom
Corrected total energy
-53.5120
eV
Raw total energy
-53.5120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
5.2426
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

Tb2Sm3PaAs6 Sm5PaAs6 PaAs

Computed at

2025-07-01 16:13:37

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: agm017805141).

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 agm017805141
data_agm017805141
_cell_length_a     7.20058
_cell_length_b     7.20058
_cell_length_c     7.20058
_cell_angle_alpha  131.81609
_cell_angle_beta   131.81609
_cell_angle_gamma  70.51965
_cell_volume       203.18546
_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 0.25000 0.75000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  As1 As 0.74290 0.74290 0.00000 1.00000
  As2 As 0.25710 0.25710 0.00000 1.00000
  As3 As 0.49809 0.99809 0.50000 1.00000
  As4 As 0.00191 0.50191 0.50000 1.00000
Get direct link