Navigation

HEAS Data Platform · Materials Science Database

Ca2Pm5Ho4

Alexandria ALEX

Alex-ID: agm005668248 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Pm5Ho4
Alex-ID
agm005668248
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.16
ų
Cell a
9.3264
Å
Cell b
9.3264
Å
Cell c
10.8291
Å
α angle
55.46
°
β angle
142.47
°
γ angle
137.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pm5Ho4
Ca
2.00 · 18.2%
Pm
5.00 · 45.5%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1893
eV/atom
Formation energy
0.1863
eV/atom
Corrected total energy
-44.0220
eV
Raw total energy
-44.0220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_296_spg12

Decomposition

Pm3Ho5 Ca Pm

Computed at

2023-06-21 11:22:27.379263

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: agm005668248).

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 agm005668248
data_agm005668248
_cell_length_a     9.32637
_cell_length_b     9.32640
_cell_length_c     10.82915
_cell_angle_alpha  55.46208
_cell_angle_beta   142.46594
_cell_angle_gamma  137.52233
_cell_volume       387.16048
_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 0.14302 0.20218 0.34520 1.00000
  Ca2 Ca 0.85698 0.79782 0.65480 1.00000
  Pm1 Pm 0.45178 0.17169 0.10329 1.00000
  Pm2 Pm 0.54822 0.82832 0.89671 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Pm4 Pm 0.93161 0.65151 0.10329 1.00000
  Pm5 Pm 0.06839 0.34849 0.89671 1.00000
  Ho1 Ho 0.19658 0.42008 0.61666 1.00000
  Ho2 Ho 0.80342 0.57992 0.38334 1.00000
  Ho3 Ho 0.39188 0.74553 0.13741 1.00000
  Ho4 Ho 0.60812 0.25447 0.86259 1.00000
Get direct link