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Sr2TiAs3Rh4

Alexandria ALEX

Alex-ID: agm004514101 · Space group: P-4m2 (#115)

Basic Information

Formula
Sr2TiAs3Rh4
Alex-ID
agm004514101
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
189.78
ų
Cell a
4.1765
Å
Cell b
4.1765
Å
Cell c
10.8799
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TiAs3Rh4
Sr
2.00 · 20.0%
Ti
1.00 · 10.0%
As
3.00 · 30.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.7966
eV/atom
Corrected total energy
-62.5939
eV
Raw total energy
-62.5939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Sr4As3 Sr4As7Rh8 Ti2AsRh5 Sr4TiAs4

Computed at

2022-06-22 18:43:21.582956

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: agm004514101).

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 agm004514101
data_agm004514101
_cell_length_a     4.17651
_cell_length_b     4.17651
_cell_length_c     10.87987
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.78042
_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 0.50000 0.00000 0.24491 1.00000
  Sr2 Sr 0.00000 0.50000 0.75509 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.86848 1.00000
  As3 As 0.00000 0.50000 0.13152 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.63423 1.00000
  Rh4 Rh 0.00000 0.50000 0.36577 1.00000
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