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Ce(Pm3Ho)2

Alexandria ALEX

Alex-ID: agm005641784 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce(Pm3Ho)2
Alex-ID
agm005641784
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
603.71
ų
Cell a
9.8654
Å
Cell b
6.2862
Å
Cell c
9.7436
Å
α angle
87.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Pm3Ho)2
Ce
2.00 · 11.1%
Pm
12.00 · 66.7%
Ho
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
0.1495
eV/atom
Corrected total energy
-84.4990
eV
Raw total energy
-84.4990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
32.6820
Total magnetisation
2.2227
μB

Additional Information

Prototype ID

AB2C6_832_spg14

Decomposition

Pm3Ho5 Ce Pm

Computed at

2023-07-06 17:58:39.415522

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: agm005641784).

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 agm005641784
data_agm005641784
_cell_length_a     9.86541
_cell_length_b     6.28615
_cell_length_c     9.74360
_cell_angle_alpha  87.57744
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       603.71346
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.11176 0.13453 0.80252 1.00000
  Pm2 Pm 0.35682 0.14374 0.48231 1.00000
  Pm3 Pm 0.22247 0.11238 0.15155 1.00000
  Pm4 Pm 0.72247 0.38762 0.34845 1.00000
  Pm5 Pm 0.85682 0.35626 0.01769 1.00000
  Pm6 Pm 0.61176 0.36547 0.69748 1.00000
  Pm7 Pm 0.88824 0.86547 0.19748 1.00000
  Pm8 Pm 0.64318 0.85626 0.51769 1.00000
  Pm9 Pm 0.77753 0.88762 0.84845 1.00000
  Pm10 Pm 0.27753 0.61238 0.65155 1.00000
  Pm11 Pm 0.14318 0.64374 0.98231 1.00000
  Pm12 Pm 0.38824 0.63453 0.30252 1.00000
  Ho1 Ho 0.57693 0.01392 0.15148 1.00000
  Ho2 Ho 0.07693 0.48608 0.34852 1.00000
  Ho3 Ho 0.92307 0.51392 0.65148 1.00000
  Ho4 Ho 0.42307 0.98608 0.84852 1.00000
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