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Ca3Ho(PaSb3)2

Alexandria ALEX

Alex-ID: agm044648758 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Ho(PaSb3)2
Alex-ID
agm044648758
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.80
ų
Cell a
7.6935
Å
Cell b
7.6935
Å
Cell c
7.7464
Å
α angle
80.48
°
β angle
99.52
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ho(PaSb3)2
Ca
3.00 · 25.0%
Ho
1.00 · 8.3%
Pa
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.8440
eV/atom
Corrected total energy
-64.4443
eV
Raw total energy
-64.4443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
8.0237
Total magnetisation
0.8749
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Pa3Sb4 Pa3Sb Ca2PaSb3 HoSb

Computed at

2025-02-04 08:59:17

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: agm044648758).

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 agm044648758
data_agm044648758
_cell_length_a     7.69352
_cell_length_b     7.69352
_cell_length_c     7.74637
_cell_angle_alpha  80.47899
_cell_angle_beta   99.52101
_cell_angle_gamma  60.01618
_cell_volume       374.79522
_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 0.16550 0.16550 0.50000 1.00000
  Ca2 Ca 0.83450 0.83450 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.33309 0.33309 0.00000 1.00000
  Pa2 Pa 0.66691 0.66691 0.00000 1.00000
  Sb1 Sb 0.41559 0.92122 0.23594 1.00000
  Sb2 Sb 0.25827 0.74173 0.76376 1.00000
  Sb3 Sb 0.58441 0.07878 0.76406 1.00000
  Sb4 Sb 0.07878 0.58441 0.23594 1.00000
  Sb5 Sb 0.74173 0.25827 0.23624 1.00000
  Sb6 Sb 0.92122 0.41559 0.76406 1.00000
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