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Sr8TbAs4

Alexandria ALEX

Alex-ID: agm097699731 · Space group: Pm (#6)

Basic Information

Formula
Sr8TbAs4
Alex-ID
agm097699731
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
500.56
ų
Cell a
4.2591
Å
Cell b
11.8782
Å
Cell c
11.5371
Å
α angle
59.05
°
β angle
89.96
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8TbAs4
Sr
8.00 · 61.5%
Tb
1.00 · 7.7%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
-0.7388
eV/atom
Corrected total energy
-46.3507
eV
Raw total energy
-46.3507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
7.5388
Total magnetisation
0.8339
μB

Additional Information

Prototype ID

AB4C8_1386_spg8

Decomposition

Sr5As3 Sr TbAs

Computed at

2025-06-02 09:49:30

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: agm097699731).

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 agm097699731
data_agm097699731
_cell_length_a     4.25908
_cell_length_b     11.87817
_cell_length_c     11.53706
_cell_angle_alpha  59.05101
_cell_angle_beta   89.95607
_cell_angle_gamma  89.95616
_cell_volume       500.56226
_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
  Sr1 Sr 0.73023 0.31869 0.03861 1.00000
  Sr2 Sr 0.73122 0.72628 0.33906 1.00000
  Sr3 Sr 0.23058 0.61058 0.69888 1.00000
  Sr4 Sr 0.23197 0.01985 0.65020 1.00000
  Sr5 Sr 0.22890 0.00258 0.35973 1.00000
  Sr6 Sr 0.73040 0.41448 0.30800 1.00000
  Sr7 Sr 0.73168 0.32060 0.68155 1.00000
  Sr8 Sr 0.73000 0.71435 0.93084 1.00000
  Tb1 Tb 0.23146 0.02834 0.00497 1.00000
  As1 As 0.73181 0.00689 0.85873 1.00000
  As2 As 0.23007 0.50332 0.05757 1.00000
  As3 As 0.23148 0.50047 0.47139 1.00000
  As4 As 0.73021 0.83356 0.60046 1.00000
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