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CePm2SmHo5

Alexandria ALEX

Alex-ID: agm005148116 · Space group: I4/mcm (#140)

Basic Information

Formula
CePm2SmHo5
Alex-ID
agm005148116
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
578.24
ų
Cell a
8.6376
Å
Cell b
8.6376
Å
Cell c
9.8677
Å
α angle
115.96
°
β angle
115.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm2SmHo5
Ce
2.00 · 11.1%
Pm
4.00 · 22.2%
Sm
2.00 · 11.1%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2755
eV/atom
Formation energy
0.2699
eV/atom
Corrected total energy
-81.2446
eV
Raw total energy
-81.2446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
28.8878
Total magnetisation
1.9934
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pm2SmHo6 Pm(SmHo3)2 Pm3SmHo4 Ce

Computed at

2023-01-21 08:56:35.550883

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: agm005148116).

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 agm005148116
data_agm005148116
_cell_length_a     8.63762
_cell_length_b     8.63762
_cell_length_c     9.86773
_cell_angle_alpha  115.95529
_cell_angle_beta   115.95529
_cell_angle_gamma  90.00000
_cell_volume       578.24134
_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 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Pm1 Pm 0.11958 0.38042 0.00000 1.00000
  Pm2 Pm 0.61958 0.11958 1.00000 1.00000
  Pm3 Pm 0.38042 0.88042 0.00000 1.00000
  Pm4 Pm 0.88042 0.61958 0.00000 1.00000
  Sm1 Sm 0.25000 0.25000 0.50000 1.00000
  Sm2 Sm 0.75000 0.75000 0.50000 1.00000
  Ho1 Ho 0.93535 0.43535 0.27797 1.00000
  Ho2 Ho 0.65738 0.15738 0.72203 1.00000
  Ho3 Ho 0.06465 0.56465 0.72203 1.00000
  Ho4 Ho 0.15738 0.06465 0.72203 1.00000
  Ho5 Ho 0.56465 0.65738 0.72203 1.00000
  Ho6 Ho 0.84262 0.93535 0.27797 1.00000
  Ho7 Ho 0.43535 0.34262 0.27797 1.00000
  Ho8 Ho 0.34262 0.84262 0.27797 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
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