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Pm2PrErSb4

Alexandria ALEX

Alex-ID: agm004843586 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pm2PrErSb4
Alex-ID
agm004843586
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
253.62
ų
Cell a
4.4786
Å
Cell b
7.7528
Å
Cell c
7.7483
Å
α angle
70.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PrErSb4
Pm
2.00 · 25.0%
Pr
1.00 · 12.5%
Er
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.1560
eV/atom
Corrected total energy
-44.5856
eV
Raw total energy
-44.5855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
1.0176
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

PmPr3Sb4 Pm3PrSb4 ErSb

Computed at

2023-01-28 21:26:46.504501

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: agm004843586).

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 agm004843586
data_agm004843586
_cell_length_a     4.47859
_cell_length_b     7.75281
_cell_length_c     7.74833
_cell_angle_alpha  70.51296
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00003
_cell_volume       253.62407
_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 0.00000 0.00000 1.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.49999 0.50000 1.00000
  Sb1 Sb 0.00000 0.74955 0.74421 1.00000
  Sb2 Sb 1.00000 0.25045 0.25579 1.00000
  Sb3 Sb 0.50000 0.74512 0.25747 1.00000
  Sb4 Sb 0.50000 0.25488 0.74253 1.00000
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