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Ce2Pm7Ho2

Alexandria ALEX

Alex-ID: agm005570090 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pm7Ho2
Alex-ID
agm005570090
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.56
ų
Cell a
8.1032
Å
Cell b
8.1032
Å
Cell c
6.0725
Å
α angle
75.10
°
β angle
75.10
°
γ angle
92.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm7Ho2
Ce
2.00 · 18.2%
Pm
7.00 · 63.6%
Ho
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1966
eV/atom
Formation energy
0.1951
eV/atom
Corrected total energy
-52.1326
eV
Raw total energy
-52.1326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
24.5065
Total magnetisation
2.0596
μB

Additional Information

Prototype ID

A2B2C7_597_spg12

Decomposition

Pm3Ho5 Ce Pm

Computed at

2023-06-08 15:30:23.638638

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: agm005570090).

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 agm005570090
data_agm005570090
_cell_length_a     8.10319
_cell_length_b     8.10319
_cell_length_c     6.07252
_cell_angle_alpha  75.10166
_cell_angle_beta   75.10166
_cell_angle_gamma  92.78396
_cell_volume       369.55682
_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
  Ce1 Ce 0.21676 0.78324 0.50000 1.00000
  Ce2 Ce 0.78324 0.21676 0.50000 1.00000
  Pm1 Pm 0.58437 0.06929 0.17998 1.00000
  Pm2 Pm 0.93071 0.41563 0.82002 1.00000
  Pm3 Pm 0.41563 0.93071 0.82002 1.00000
  Pm4 Pm 0.06929 0.58437 0.17998 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Pm6 Pm 0.40975 0.40975 0.80463 1.00000
  Pm7 Pm 0.59025 0.59025 0.19537 1.00000
  Ho1 Ho 0.77492 0.77492 0.57970 1.00000
  Ho2 Ho 0.22508 0.22508 0.42030 1.00000
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