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Ho2PaSiC4

Alexandria ALEX

Alex-ID: agm004776089 · Space group: Cmcm (#63)

Basic Information

Formula
Ho2PaSiC4
Alex-ID
agm004776089
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
231.28
ų
Cell a
3.4131
Å
Cell b
5.9449
Å
Cell c
11.8994
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2PaSiC4
Ho
4.00 · 25.0%
Pa
2.00 · 12.5%
Si
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3247
eV/atom
Formation energy
-0.0951
eV/atom
Corrected total energy
-123.4709
eV
Raw total energy
-123.4709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
10.5947
Total magnetisation
0.0091
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Ho4C7 HoSi PaC C

Computed at

2022-07-13 10:55:51.111723

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: agm004776089).

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 agm004776089
data_agm004776089
_cell_length_a     3.41315
_cell_length_b     5.94488
_cell_length_c     11.89938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.68240
_cell_volume       231.28469
_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
  Ho1 Ho 0.36516 0.73032 0.54949 1.00000
  Ho2 Ho 0.63484 0.26968 0.04949 1.00000
  Ho3 Ho 0.63484 0.26968 0.45051 1.00000
  Ho4 Ho 0.36516 0.73032 0.95051 1.00000
  Pa1 Pa 0.10370 0.20741 0.75000 1.00000
  Pa2 Pa 0.89630 0.79259 0.25000 1.00000
  Si1 Si 0.83741 0.67481 0.75000 1.00000
  Si2 Si 0.16259 0.32519 0.25000 1.00000
  C1 C 0.27436 0.54871 0.13546 1.00000
  C2 C 0.72564 0.45129 0.63546 1.00000
  C3 C 0.72564 0.45129 0.86454 1.00000
  C4 C 0.27436 0.54871 0.36454 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.44120 0.88241 0.75000 1.00000
  C8 C 0.55880 0.11759 0.25000 1.00000
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