Navigation

HEAS Data Platform · Materials Science Database

Pm6HoSc2

Alexandria ALEX

Alex-ID: agm003481920 · Space group: C2/c (#15)

Basic Information

Formula
Pm6HoSc2
Alex-ID
agm003481920
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
574.37
ų
Cell a
6.6615
Å
Cell b
9.4716
Å
Cell c
9.4716
Å
α angle
88.19
°
β angle
78.63
°
γ angle
78.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6HoSc2
Pm
12.00 · 66.7%
Ho
2.00 · 11.1%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
0.1320
eV/atom
Corrected total energy
-89.1155
eV
Raw total energy
-89.1155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
21.1768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1439_spg15

Decomposition

Pm3Ho5 Pm Sc

Computed at

2022-03-10 18:48:28.369819

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: agm003481920).

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 agm003481920
data_agm003481920
_cell_length_a     6.66148
_cell_length_b     9.47162
_cell_length_c     9.47162
_cell_angle_alpha  88.18990
_cell_angle_beta   78.63065
_cell_angle_gamma  78.63065
_cell_volume       574.37185
_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 0.50294 0.61245 0.33103 1.00000
  Pm2 Pm 0.99706 0.66897 0.38755 1.00000
  Pm3 Pm 0.49706 0.38755 0.66897 1.00000
  Pm4 Pm 0.00294 0.33103 0.61245 1.00000
  Pm5 Pm 0.72805 0.05043 0.46403 1.00000
  Pm6 Pm 0.77195 0.53597 0.94957 1.00000
  Pm7 Pm 0.27195 0.94957 0.53597 1.00000
  Pm8 Pm 0.22805 0.46403 0.05043 1.00000
  Pm9 Pm 0.31626 0.78892 0.97553 1.00000
  Pm10 Pm 0.18374 0.02447 0.21108 1.00000
  Pm11 Pm 0.68374 0.21108 0.02447 1.00000
  Pm12 Pm 0.81626 0.97553 0.78892 1.00000
  Ho1 Ho 0.25000 0.13808 0.86192 1.00000
  Ho2 Ho 0.75000 0.86192 0.13808 1.00000
  Sc1 Sc 0.12544 0.66202 0.71368 1.00000
  Sc2 Sc 0.37456 0.28632 0.33798 1.00000
  Sc3 Sc 0.87456 0.33798 0.28632 1.00000
  Sc4 Sc 0.62544 0.71368 0.66202 1.00000
Get direct link