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Er3SbP2

Alexandria ALEX

Alex-ID: agm005805455 · Space group: Cmcm (#63)

Basic Information

Formula
Er3SbP2
Alex-ID
agm005805455
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
287.09
ų
Cell a
4.8990
Å
Cell b
6.5457
Å
Cell c
9.6540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3SbP2
Er
6.00 · 50.0%
Sb
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4549
eV/atom
Formation energy
-0.9848
eV/atom
Corrected total energy
-69.0793
eV
Raw total energy
-69.0793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
5.2459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2210_spg63

Decomposition

ErSb ErP

Computed at

2023-08-24 07:38:54.825917

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: agm005805455).

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 agm005805455
data_agm005805455
_cell_length_a     4.89899
_cell_length_b     6.54575
_cell_length_c     9.65396
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  111.97557
_cell_volume       287.08579
_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 0.62604 0.25209 0.04831 1.00000
  Er2 Er 0.09619 0.19239 0.75000 1.00000
  Er3 Er 0.62604 0.25209 0.45169 1.00000
  Er4 Er 0.90381 0.80761 0.25000 1.00000
  Er5 Er 0.37396 0.74791 0.95169 1.00000
  Er6 Er 0.37396 0.74791 0.54831 1.00000
  Sb1 Sb 0.22323 0.44646 0.25000 1.00000
  Sb2 Sb 0.77677 0.55354 0.75000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.46994 0.93988 0.25000 1.00000
  P4 P 0.53006 0.06012 0.75000 1.00000
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