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Pm2ErScSb4

Alexandria ALEX

Alex-ID: agm004841108 · Space group: P2/m (#10)

Basic Information

Formula
Pm2ErScSb4
Alex-ID
agm004841108
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
237.70
ų
Cell a
4.3868
Å
Cell b
7.5931
Å
Cell c
7.5719
Å
α angle
109.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ErScSb4
Pm
2.00 · 25.0%
Er
1.00 · 12.5%
Sc
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-1.0872
eV/atom
Corrected total energy
-45.5825
eV
Raw total energy
-45.5825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0408
eV
DOS at Fermi level
1.2105
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

PmSb ErSb ScSb

Computed at

2022-07-20 08:01:37.760156

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: agm004841108).

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 agm004841108
data_agm004841108
_cell_length_a     4.38676
_cell_length_b     7.59315
_cell_length_c     7.57189
_cell_angle_alpha  109.53492
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.69649
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.23870 0.23244 1.00000
  Sb2 Sb 0.50000 0.76130 0.76756 1.00000
  Sb3 Sb 0.00000 0.24905 0.76348 1.00000
  Sb4 Sb 0.00000 0.75095 0.23652 1.00000
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