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Pm(ErSb)3

Alexandria ALEX

Alex-ID: agm005976216 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Pm(ErSb)3
Alex-ID
agm005976216
Elements
3
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
778.73
ų
Cell a
9.2002
Å
Cell b
9.2002
Å
Cell c
9.2002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(ErSb)3
Pm
4.00 · 14.3%
Er
12.00 · 42.9%
Sb
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.9703
eV/atom
Corrected total energy
-150.3939
eV
Raw total energy
-150.3939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0609
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C3_75_spg198

Decomposition

Er5Sb3 ErSb PmSb

Computed at

2023-08-06 15:26:19.599617

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: agm005976216).

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 agm005976216
data_agm005976216
_cell_length_a     9.20018
_cell_length_b     9.20018
_cell_length_c     9.20018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       778.73306
_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 0.06972 0.56972 0.93028 1.00000
  Pm2 Pm 0.93028 0.06972 0.56972 1.00000
  Pm3 Pm 0.43028 0.43028 0.43028 1.00000
  Pm4 Pm 0.56972 0.93028 0.06972 1.00000
  Er1 Er 0.82009 0.32009 0.17991 1.00000
  Er2 Er 0.92299 0.92299 0.92299 1.00000
  Er3 Er 0.82196 0.67804 0.32196 1.00000
  Er4 Er 0.17991 0.82009 0.32009 1.00000
  Er5 Er 0.17804 0.17804 0.17804 1.00000
  Er6 Er 0.32196 0.82196 0.67804 1.00000
  Er7 Er 0.07701 0.42299 0.57701 1.00000
  Er8 Er 0.32009 0.17991 0.82009 1.00000
  Er9 Er 0.67804 0.32196 0.82196 1.00000
  Er10 Er 0.67991 0.67991 0.67991 1.00000
  Er11 Er 0.57701 0.07701 0.42299 1.00000
  Er12 Er 0.42299 0.57701 0.07701 1.00000
  Sb1 Sb 0.74311 0.62155 0.00180 1.00000
  Sb2 Sb 0.87845 0.99820 0.24311 1.00000
  Sb3 Sb 0.00180 0.74311 0.62155 1.00000
  Sb4 Sb 0.12155 0.49820 0.25689 1.00000
  Sb5 Sb 0.25689 0.12155 0.49820 1.00000
  Sb6 Sb 0.24311 0.87845 0.99820 1.00000
  Sb7 Sb 0.99820 0.24311 0.87845 1.00000
  Sb8 Sb 0.37845 0.50180 0.75689 1.00000
  Sb9 Sb 0.49820 0.25689 0.12155 1.00000
  Sb10 Sb 0.62155 0.00180 0.74311 1.00000
  Sb11 Sb 0.75689 0.37845 0.50180 1.00000
  Sb12 Sb 0.50180 0.75689 0.37845 1.00000
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