Sr5(GeP3)2

Alexandria ALEX

Alex-ID: agm005647900 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Sr5(GeP3)2

Alex-ID

agm005647900

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

674.59

Å³

Cell a

4.0656

Cell b

11.6284

Cell c

14.2691

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr5(GeP3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0605

eV/atom

Formation energy

-0.8128

eV/atom

Corrected total energy

-121.4170

Raw total energy

-121.4170

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0036

DOS at Fermi level

2.4019

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_72_spg55

Decomposition

Sr4GeP4 Sr3P4 Sr3(GeP2)2

Computed at

2023-06-20 11:01:59.637048

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: agm005647900).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005647900
data_agm005647900
_cell_length_a     4.06558
_cell_length_b     11.62841
_cell_length_c     14.26909
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       674.58802
_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 0.33589 0.49612 1.00000
  Sr2 Sr 0.50000 0.66411 0.50388 1.00000
  Sr3 Sr 0.50000 0.83589 0.00388 1.00000
  Sr4 Sr 0.50000 0.16411 0.99612 1.00000
  Sr5 Sr 0.50000 0.57181 0.24925 1.00000
  Sr6 Sr 0.50000 0.42819 0.75075 1.00000
  Sr7 Sr 0.50000 0.07181 0.25075 1.00000
  Sr8 Sr 0.50000 0.92819 0.74925 1.00000
  Sr9 Sr 0.50000 0.50000 0.00000 1.00000
  Sr10 Sr 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.32312 0.28770 1.00000
  Ge2 Ge 0.00000 0.67688 0.71230 1.00000
  Ge3 Ge 0.00000 0.82312 0.21230 1.00000
  Ge4 Ge 0.00000 0.17688 0.78770 1.00000
  P1 P 0.00000 0.16281 0.39774 1.00000
  P2 P 0.00000 0.83719 0.60226 1.00000
  P3 P 0.00000 0.66281 0.10226 1.00000
  P4 P 0.00000 0.33719 0.89774 1.00000
  P5 P 0.50000 0.31985 0.18216 1.00000
  P6 P 0.50000 0.68015 0.81784 1.00000
  P7 P 0.50000 0.81985 0.31784 1.00000
  P8 P 0.50000 0.18015 0.68216 1.00000
  P9 P 0.00000 0.48250 0.38975 1.00000
  P10 P 0.00000 0.51750 0.61025 1.00000
  P11 P 0.00000 0.98250 0.11025 1.00000
  P12 P 0.00000 0.01750 0.88975 1.00000

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