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Pm2HoErTm5

Alexandria ALEX

Alex-ID: agm005167166 · Space group: I4/mcm (#140)

Basic Information

Formula
Pm2HoErTm5
Alex-ID
agm005167166
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
564.37
ų
Cell a
8.5384
Å
Cell b
8.5384
Å
Cell c
9.8173
Å
α angle
115.78
°
β angle
115.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2HoErTm5
Pm
4.00 · 22.2%
Ho
2.00 · 11.1%
Er
2.00 · 11.1%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2881
eV/atom
Formation energy
0.2796
eV/atom
Corrected total energy
-76.9674
eV
Raw total energy
-76.9673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9221
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PmEr2 Pm3Ho5 ErTm5 PmTm2

Computed at

2023-01-17 18:50:24.431013

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: agm005167166).

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 agm005167166
data_agm005167166
_cell_length_a     8.53838
_cell_length_b     8.53838
_cell_length_c     9.81733
_cell_angle_alpha  115.77655
_cell_angle_beta   115.77655
_cell_angle_gamma  90.00000
_cell_volume       564.37224
_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 0.11716 0.38284 0.00000 1.00000
  Pm2 Pm 0.61716 0.11716 0.00000 1.00000
  Pm3 Pm 0.38284 0.88284 1.00000 1.00000
  Pm4 Pm 0.88284 0.61716 0.00000 1.00000
  Ho1 Ho 0.25000 0.25000 0.50000 1.00000
  Ho2 Ho 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.92737 0.42737 0.28028 1.00000
  Tm2 Tm 0.64709 0.14709 0.71972 1.00000
  Tm3 Tm 0.07263 0.57263 0.71972 1.00000
  Tm4 Tm 0.14709 0.07263 0.71972 1.00000
  Tm5 Tm 0.57263 0.64709 0.71972 1.00000
  Tm6 Tm 0.85291 0.92737 0.28028 1.00000
  Tm7 Tm 0.42737 0.35291 0.28028 1.00000
  Tm8 Tm 0.35291 0.85291 0.28028 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
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