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PmHo2ErSb4

Alexandria ALEX

Alex-ID: agm004843971 · Space group: P2/m (#10)

Basic Information

Formula
PmHo2ErSb4
Alex-ID
agm004843971
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
240.43
ų
Cell a
4.3993
Å
Cell b
7.6144
Å
Cell c
7.6131
Å
α angle
70.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo2ErSb4
Pm
1.00 · 12.5%
Ho
2.00 · 25.0%
Er
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.1223
eV/atom
Corrected total energy
-43.9388
eV
Raw total energy
-43.9388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ho3ErSb4 HoEr3Sb4 PmSb

Computed at

2023-01-28 20:31:21.671616

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: agm004843971).

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 agm004843971
data_agm004843971
_cell_length_a     4.39933
_cell_length_b     7.61444
_cell_length_c     7.61313
_cell_angle_alpha  70.51746
_cell_angle_beta   89.99975
_cell_angle_gamma  89.99972
_cell_volume       240.42588
_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 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.49999 0.50000 1.00000
  Sb1 Sb 0.00000 0.75511 0.74413 1.00000
  Sb2 Sb 1.00000 0.24489 0.25587 1.00000
  Sb3 Sb 0.50000 0.75200 0.25345 1.00000
  Sb4 Sb 0.50000 0.24800 0.74655 1.00000
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