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Ca8PmSb6

Alexandria ALEX

Alex-ID: agm072945658 · Space group: R-3 (#148)

Basic Information

Formula
Ca8PmSb6
Alex-ID
agm072945658
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
509.57
ų
Cell a
9.0817
Å
Cell b
9.0817
Å
Cell c
9.0817
Å
α angle
58.34
°
β angle
58.34
°
γ angle
58.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8PmSb6
Ca
8.00 · 53.3%
Pm
1.00 · 6.7%
Sb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-0.9523
eV/atom
Corrected total energy
-59.7860
eV
Raw total energy
-59.7860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Ca3PmSb3 Ca5Sb3

Computed at

2024-10-05 12:25:00.911899

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: agm072945658).

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 agm072945658
data_agm072945658
_cell_length_a     9.08172
_cell_length_b     9.08172
_cell_length_c     9.08172
_cell_angle_alpha  58.34428
_cell_angle_beta   58.34428
_cell_angle_gamma  58.34428
_cell_volume       509.57214
_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
  Ca1 Ca 0.66589 0.66589 0.66589 1.00000
  Ca2 Ca 0.33411 0.33411 0.33411 1.00000
  Ca3 Ca 0.22584 0.54273 0.88841 1.00000
  Ca4 Ca 0.54273 0.88841 0.22584 1.00000
  Ca5 Ca 0.88841 0.22584 0.54273 1.00000
  Ca6 Ca 0.77416 0.45727 0.11159 1.00000
  Ca7 Ca 0.45727 0.11159 0.77416 1.00000
  Ca8 Ca 0.11159 0.77416 0.45727 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.92512 0.60208 0.25328 1.00000
  Sb2 Sb 0.60208 0.25328 0.92512 1.00000
  Sb3 Sb 0.25328 0.92512 0.60208 1.00000
  Sb4 Sb 0.07488 0.39792 0.74672 1.00000
  Sb5 Sb 0.39792 0.74672 0.07488 1.00000
  Sb6 Sb 0.74672 0.07488 0.39792 1.00000
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