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PmYHoTm3

Alexandria ALEX

Alex-ID: agm057551002 · Space group: P2_1/m (#11)

Basic Information

Formula
PmYHoTm3
Alex-ID
agm057551002
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
375.12
ų
Cell a
9.4686
Å
Cell b
3.5657
Å
Cell c
11.8414
Å
α angle
90.00
°
β angle
110.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmYHoTm3
Pm
2.00 · 16.7%
Y
2.00 · 16.7%
Ho
2.00 · 16.7%
Tm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.0014
eV/atom
Corrected total energy
-58.4304
eV
Raw total energy
-58.4304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
16.5749
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD3_880_spg11

Decomposition

Pm3Ho5 HoTm5 PmY2 PmTm2

Computed at

2025-01-19 13:23:03

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: agm057551002).

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 agm057551002
data_agm057551002
_cell_length_a     9.46860
_cell_length_b     3.56573
_cell_length_c     11.84141
_cell_angle_alpha  90.00000
_cell_angle_beta   110.23648
_cell_angle_gamma  90.00000
_cell_volume       375.11739
_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 0.37083 0.25000 0.87270 1.00000
  Pm2 Pm 0.62917 0.75000 0.12730 1.00000
  Y1 Y 0.68225 0.75000 0.84450 1.00000
  Y2 Y 0.31775 0.25000 0.15550 1.00000
  Ho1 Ho 0.87601 0.25000 0.37746 1.00000
  Ho2 Ho 0.12399 0.75000 0.62254 1.00000
  Tm1 Tm 0.93481 0.25000 0.09814 1.00000
  Tm2 Tm 0.56893 0.75000 0.40577 1.00000
  Tm3 Tm 0.18073 0.75000 0.34809 1.00000
  Tm4 Tm 0.06519 0.75000 0.90186 1.00000
  Tm5 Tm 0.81927 0.25000 0.65191 1.00000
  Tm6 Tm 0.43107 0.25000 0.59423 1.00000
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