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Pm2Y(Ho2Tm)2

Alexandria ALEX

Alex-ID: agm033680950 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Y(Ho2Tm)2
Alex-ID
agm033680950
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.78
ų
Cell a
9.4668
Å
Cell b
9.4668
Å
Cell c
9.5100
Å
α angle
64.73
°
β angle
115.27
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y(Ho2Tm)2
Pm
2.00 · 22.2%
Y
1.00 · 11.1%
Ho
4.00 · 44.4%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.0056
eV/atom
Corrected total energy
-43.2720
eV
Raw total energy
-43.2720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_91_spg2

Decomposition

HoTm5 Pm3Ho5 Pm2Ho7 PmY2

Computed at

2025-01-01 11:56:27

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: agm033680950).

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 agm033680950
data_agm033680950
_cell_length_a     9.46682
_cell_length_b     9.46682
_cell_length_c     9.51001
_cell_angle_alpha  64.73491
_cell_angle_beta   115.26509
_cell_angle_gamma  158.22250
_cell_volume       284.77520
_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
  Pm1 Pm 0.66650 0.33350 0.49813 1.00000
  Pm2 Pm 0.33350 0.66650 0.50187 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.18585 0.81415 0.83574 1.00000
  Ho2 Ho 0.81415 0.18585 0.16426 1.00000
  Ho3 Ho 0.48068 0.51932 0.16311 1.00000
  Ho4 Ho 0.51932 0.48068 0.83689 1.00000
  Tm1 Tm 0.14725 0.85275 0.16327 1.00000
  Tm2 Tm 0.85275 0.14725 0.83673 1.00000
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