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Pm10YTm4

Alexandria ALEX

Alex-ID: agm005998038 · Space group: I4/m (#87)

Basic Information

Formula
Pm10YTm4
Alex-ID
agm005998038
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
535.70
ų
Cell a
10.8348
Å
Cell b
8.8764
Å
Cell c
8.8764
Å
α angle
68.13
°
β angle
52.39
°
γ angle
52.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm10YTm4
Pm
10.00 · 66.7%
Y
1.00 · 6.7%
Tm
4.00 · 26.7%

Energy & Stability

Energy above hull
0.4481
eV/atom
Formation energy
0.4436
eV/atom
Corrected total energy
-65.2013
eV
Raw total energy
-65.2013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_63_spg87

Decomposition

Pm5Y Pm PmTm2

Computed at

2023-08-08 22:45:10.057522

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: agm005998038).

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 agm005998038
data_agm005998038
_cell_length_a     10.83477
_cell_length_b     8.87640
_cell_length_c     8.87640
_cell_angle_alpha  68.13117
_cell_angle_beta   52.38780
_cell_angle_gamma  52.38781
_cell_volume       535.69633
_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 0.25000 0.50000 0.50000 1.00000
  Pm2 Pm 0.71358 0.34681 0.89236 1.00000
  Pm3 Pm 0.93961 0.10764 0.34681 1.00000
  Pm4 Pm 0.39406 0.89236 0.65319 1.00000
  Pm5 Pm 0.95275 0.65319 0.10764 1.00000
  Pm6 Pm 0.28642 0.65319 0.10764 1.00000
  Pm7 Pm 0.75000 0.50000 0.50000 1.00000
  Pm8 Pm 0.04725 0.34681 0.89236 1.00000
  Pm9 Pm 0.60594 0.10764 0.34681 1.00000
  Pm10 Pm 0.06039 0.89236 0.65319 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.55644 0.66109 0.22603 1.00000
  Tm2 Tm 0.78247 0.77397 0.66109 1.00000
  Tm3 Tm 0.21753 0.22603 0.33891 1.00000
  Tm4 Tm 0.44356 0.33891 0.77397 1.00000
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