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Er5Sb4P

Alexandria ALEX

Alex-ID: agm006104705 · Space group: I4/mmm (#139)

Basic Information

Formula
Er5Sb4P
Alex-ID
agm006104705
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
277.88
ų
Cell a
4.2885
Å
Cell b
4.2885
Å
Cell c
15.4107
Å
α angle
98.00
°
β angle
98.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Sb4P
Er
5.00 · 50.0%
Sb
4.00 · 40.0%
P
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-1.1545
eV/atom
Corrected total energy
-56.2584
eV
Raw total energy
-56.2584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

ErSb ErP

Computed at

2023-10-17 21:12:19

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: agm006104705).

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 agm006104705
data_agm006104705
_cell_length_a     4.28849
_cell_length_b     4.28849
_cell_length_c     15.41072
_cell_angle_alpha  97.99808
_cell_angle_beta   97.99808
_cell_angle_gamma  90.00000
_cell_volume       277.87919
_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
  Er1 Er 0.09203 0.09203 0.18405 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.90797 0.90797 0.81595 1.00000
  Er4 Er 0.29914 0.29914 0.59829 1.00000
  Er5 Er 0.70086 0.70086 0.40171 1.00000
  Sb1 Sb 0.40066 0.40066 0.80132 1.00000
  Sb2 Sb 0.80306 0.80306 0.60612 1.00000
  Sb3 Sb 0.19694 0.19694 0.39388 1.00000
  Sb4 Sb 0.59934 0.59934 0.19868 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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