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PmEr2ScSb4

Alexandria ALEX

Alex-ID: agm004841107 · Space group: I4/mmm (#139)

Basic Information

Formula
PmEr2ScSb4
Alex-ID
agm004841107
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
232.57
ų
Cell a
6.1586
Å
Cell b
6.1586
Å
Cell c
7.5209
Å
α angle
114.17
°
β angle
114.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr2ScSb4
Pm
1.00 · 12.5%
Er
2.00 · 25.0%
Sc
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-1.0563
eV/atom
Corrected total energy
-45.1476
eV
Raw total energy
-45.1476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
1.2048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_35_spg8

Decomposition

PmSb ErSb ScSb

Computed at

2023-01-29 05:51:34.466655

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: agm004841107).

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 agm004841107
data_agm004841107
_cell_length_a     6.15857
_cell_length_b     6.15857
_cell_length_c     7.52094
_cell_angle_alpha  114.17043
_cell_angle_beta   114.17043
_cell_angle_gamma  89.99668
_cell_volume       232.56855
_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
  Pm1 Pm 0.93751 0.93751 0.00000 1.00000
  Er1 Er 0.18684 0.68684 0.50000 1.00000
  Er2 Er 0.68684 0.18684 0.50000 1.00000
  Sc1 Sc 0.43762 0.43762 1.00000 1.00000
  Sb1 Sb 0.93755 0.43746 0.00000 1.00000
  Sb2 Sb 0.43746 0.93755 0.00000 1.00000
  Sb3 Sb 0.19498 0.19498 0.51645 1.00000
  Sb4 Sb 0.67853 0.67853 0.48355 1.00000
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