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CaPm12Ho5

Alexandria ALEX

Alex-ID: agm006065254 · Space group: C2/m (#12)

Basic Information

Formula
CaPm12Ho5
Alex-ID
agm006065254
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
605.99
ų
Cell a
10.8615
Å
Cell b
10.8736
Å
Cell c
6.2768
Å
α angle
73.33
°
β angle
90.00
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm12Ho5
Ca
1.00 · 5.6%
Pm
12.00 · 66.7%
Ho
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
0.0273
eV/atom
Corrected total energy
-81.4109
eV
Raw total energy
-81.4108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.0513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_40_spg12

Decomposition

Pm3Ho5 Ca Pm

Computed at

2023-08-11 17:22:55.324921

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: agm006065254).

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 agm006065254
data_agm006065254
_cell_length_a     10.86155
_cell_length_b     10.87360
_cell_length_c     6.27685
_cell_angle_alpha  73.32595
_cell_angle_beta   90.00107
_cell_angle_gamma  60.03633
_cell_volume       605.98930
_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 0.00001 0.99999 0.00001 1.00000
  Pm1 Pm 0.82904 0.00000 0.50000 1.00000
  Pm2 Pm 0.17095 0.00003 0.50001 1.00000
  Pm3 Pm 0.66072 0.99998 0.99998 1.00000
  Pm4 Pm 0.33930 0.00001 0.00002 1.00000
  Pm5 Pm 0.33754 0.66124 0.00160 1.00000
  Pm6 Pm 0.00114 0.66125 0.00170 1.00000
  Pm7 Pm 0.99888 0.33873 0.99830 1.00000
  Pm8 Pm 0.66248 0.33874 0.99840 1.00000
  Pm9 Pm 0.49995 0.33272 0.50175 1.00000
  Pm10 Pm 0.83257 0.66735 0.49834 1.00000
  Pm11 Pm 0.16743 0.33269 0.50166 1.00000
  Pm12 Pm 0.50004 0.66732 0.49825 1.00000
  Ho1 Ho 0.49999 0.00002 0.49999 1.00000
  Ho2 Ho 0.16915 0.66160 0.51118 1.00000
  Ho3 Ho 0.83085 0.33842 0.48882 1.00000
  Ho4 Ho 0.66654 0.66688 0.99627 1.00000
  Ho5 Ho 0.33348 0.33311 0.00372 1.00000
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