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ErSc2PaSb4

Alexandria ALEX

Alex-ID: agm004841125 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
ErSc2PaSb4
Alex-ID
agm004841125
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
219.07
ų
Cell a
4.2713
Å
Cell b
7.3992
Å
Cell c
7.3535
Å
α angle
109.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc2PaSb4
Er
1.00 · 12.5%
Sc
2.00 · 25.0%
Pa
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.8487
eV/atom
Corrected total energy
-50.0036
eV
Raw total energy
-50.0036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
6.4864
Total magnetisation
0.7911
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

ScPa3Sb5 ScSb Pa3Sb ErSb

Computed at

2022-07-19 19:08:27.965811

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: agm004841125).

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 agm004841125
data_agm004841125
_cell_length_a     4.27125
_cell_length_b     7.39919
_cell_length_c     7.35347
_cell_angle_alpha  109.50030
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.06740
_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 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.25689 0.26539 1.00000
  Sb2 Sb 0.50000 0.74311 0.73461 1.00000
  Sb3 Sb 0.00000 0.24621 0.73701 1.00000
  Sb4 Sb 0.00000 0.75379 0.26299 1.00000
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