Navigation

HEAS Data Platform · Materials Science Database

Sr2Th2As5

Alexandria ALEX

Alex-ID: agm009976004 · Space group: Cmce (#64)

Basic Information

Formula
Sr2Th2As5
Alex-ID
agm009976004
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
515.99
ų
Cell a
8.4422
Å
Cell b
8.4422
Å
Cell c
8.5424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Th2As5
Sr
4.00 · 22.2%
Th
4.00 · 22.2%
As
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1728
eV/atom
Formation energy
-1.0411
eV/atom
Corrected total energy
-101.6821
eV
Raw total energy
-101.6821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7793
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_267_spg64

Decomposition

ThAs2 SrThAs2 SrAs3

Computed at

2024-05-28 07:49:13.964182

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: agm009976004).

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 agm009976004
data_agm009976004
_cell_length_a     8.44223
_cell_length_b     8.44223
_cell_length_c     8.54244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.05828
_cell_volume       515.98865
_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 0.15298 0.15298 0.16519 1.00000
  Sr2 Sr 0.84702 0.84702 0.83481 1.00000
  Sr3 Sr 0.34702 0.34702 0.66519 1.00000
  Sr4 Sr 0.65298 0.65298 0.33481 1.00000
  Th1 Th 0.19554 0.80446 0.50000 1.00000
  Th2 Th 0.69554 0.30446 0.00000 1.00000
  Th3 Th 0.80446 0.19554 0.50000 1.00000
  Th4 Th 0.30446 0.69554 0.00000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.48534 0.15263 0.31771 1.00000
  As4 As 0.84737 0.51466 0.68229 1.00000
  As5 As 0.34737 0.01466 0.81771 1.00000
  As6 As 0.98534 0.65263 0.18229 1.00000
  As7 As 0.51466 0.84737 0.68229 1.00000
  As8 As 0.15263 0.48534 0.31771 1.00000
  As9 As 0.65263 0.98534 0.18229 1.00000
  As10 As 0.01466 0.34737 0.81771 1.00000
Get direct link