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Y7SbP5

Alexandria ALEX

Alex-ID: agm027993294 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Y7SbP5
Alex-ID
agm027993294
Elements
3
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
640.64
ų
Cell a
6.9306
Å
Cell b
6.9306
Å
Cell c
23.8342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7SbP5
Y
14.00 · 53.8%
Sb
2.00 · 7.7%
P
10.00 · 38.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4754
eV/atom
Corrected total energy
-191.1860
eV
Raw total energy
-191.1860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
9.0833
Total magnetisation
0.7438
μB

Additional Information

Prototype ID

AB5C7_8_spg8

Decomposition

Y7SbP5

Computed at

2024-10-16 08:27:35.870095

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: agm027993294).

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 agm027993294
data_agm027993294
_cell_length_a     6.93064
_cell_length_b     6.93064
_cell_length_c     23.83419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.97282
_cell_volume       640.63922
_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
  Y1 Y 0.02832 0.97168 0.75000 1.00000
  Y2 Y 0.97168 0.02832 0.25000 1.00000
  Y3 Y 0.86407 0.13593 0.53449 1.00000
  Y4 Y 0.13593 0.86407 0.46551 1.00000
  Y5 Y 0.13593 0.86407 0.03449 1.00000
  Y6 Y 0.86407 0.13593 0.96551 1.00000
  Y7 Y 0.32601 0.67399 0.67209 1.00000
  Y8 Y 0.67399 0.32601 0.32791 1.00000
  Y9 Y 0.67399 0.32601 0.17209 1.00000
  Y10 Y 0.32601 0.67399 0.82791 1.00000
  Y11 Y 0.59122 0.40878 0.60409 1.00000
  Y12 Y 0.40878 0.59122 0.39591 1.00000
  Y13 Y 0.40878 0.59122 0.10409 1.00000
  Y14 Y 0.59122 0.40878 0.89591 1.00000
  Sb1 Sb 0.70267 0.29733 0.75000 1.00000
  Sb2 Sb 0.29733 0.70267 0.25000 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.77200 0.22800 0.42748 1.00000
  P3 P 0.22800 0.77200 0.57252 1.00000
  P4 P 0.95798 0.04202 0.85786 1.00000
  P5 P 0.04202 0.95798 0.14214 1.00000
  P6 P 0.50000 0.50000 0.00000 1.00000
  P7 P 0.22800 0.77200 0.92748 1.00000
  P8 P 0.77200 0.22800 0.07252 1.00000
  P9 P 0.04202 0.95798 0.35786 1.00000
  P10 P 0.95798 0.04202 0.64214 1.00000
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