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Ac2PrHoSb4

Alexandria ALEX

Alex-ID: agm004843530 · Space group: P2/m (#10)

Basic Information

Formula
Ac2PrHoSb4
Alex-ID
agm004843530
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
281.48
ų
Cell a
4.6363
Å
Cell b
8.0261
Å
Cell c
8.0232
Å
α angle
70.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PrHoSb4
Ac
2.00 · 25.0%
Pr
1.00 · 12.5%
Ho
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-1.1622
eV/atom
Corrected total energy
-43.3663
eV
Raw total energy
-43.3663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
0.9624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

PrSb AcSb HoSb

Computed at

2022-07-19 17:04:51.093823

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: agm004843530).

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 agm004843530
data_agm004843530
_cell_length_a     4.63626
_cell_length_b     8.02611
_cell_length_c     8.02323
_cell_angle_alpha  70.53142
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99968
_cell_volume       281.48341
_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
  Ac1 Ac 0.00000 0.00000 1.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.49999 0.50000 1.00000
  Sb1 Sb 0.00000 0.73329 0.75010 1.00000
  Sb2 Sb 1.00000 0.26671 0.24990 1.00000
  Sb3 Sb 0.50000 0.72966 0.26210 1.00000
  Sb4 Sb 0.50000 0.27034 0.73790 1.00000
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