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Pm4YHo10

Alexandria ALEX

Alex-ID: agm005998614 · Space group: I4/m (#87)

Basic Information

Formula
Pm4YHo10
Alex-ID
agm005998614
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
573.60
ų
Cell a
7.7042
Å
Cell b
9.4494
Å
Cell c
9.4494
Å
α angle
80.43
°
β angle
65.94
°
γ angle
65.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4YHo10
Pm
4.00 · 26.7%
Y
1.00 · 6.7%
Ho
10.00 · 66.7%

Energy & Stability

Energy above hull
0.7669
eV/atom
Formation energy
0.7611
eV/atom
Corrected total energy
-59.8348
eV
Raw total energy
-59.8348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Pm2Ho7 Pm3Ho5 PmY2

Computed at

2023-08-08 20:02:12.054033

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: agm005998614).

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 agm005998614
data_agm005998614
_cell_length_a     7.70420
_cell_length_b     9.44941
_cell_length_c     9.44942
_cell_angle_alpha  80.43406
_cell_angle_beta   65.94239
_cell_angle_gamma  65.94238
_cell_volume       573.59921
_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 0.39955 0.80126 0.39964 1.00000
  Pm2 Pm 0.79919 0.60036 0.80126 1.00000
  Pm3 Pm 0.20081 0.39964 0.19874 1.00000
  Pm4 Pm 0.60045 0.19874 0.60036 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.50000 0.50000 1.00000
  Ho2 Ho 0.65124 0.29944 0.89934 1.00000
  Ho3 Ho 0.04932 0.10066 0.29944 1.00000
  Ho4 Ho 0.44942 0.89934 0.70056 1.00000
  Ho5 Ho 0.85002 0.70056 0.10066 1.00000
  Ho6 Ho 0.34876 0.70056 0.10066 1.00000
  Ho7 Ho 0.75000 0.50000 0.50000 1.00000
  Ho8 Ho 0.14998 0.29944 0.89934 1.00000
  Ho9 Ho 0.55058 0.10066 0.29944 1.00000
  Ho10 Ho 0.95068 0.89934 0.70056 1.00000
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