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Pm2Y5Tm4

Alexandria ALEX

Alex-ID: agm005641064 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Y5Tm4
Alex-ID
agm005641064
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.78
ų
Cell a
5.6618
Å
Cell b
9.2866
Å
Cell c
24.3913
Å
α angle
162.50
°
β angle
96.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y5Tm4
Pm
2.00 · 18.2%
Y
5.00 · 45.5%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
0.0961
eV/atom
Corrected total energy
-58.6456
eV
Raw total energy
-58.6456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9735
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B4C5_293_spg12

Decomposition

PmY2 YTm2 PmTm2

Computed at

2023-06-22 20:44:22.012447

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: agm005641064).

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 agm005641064
data_agm005641064
_cell_length_a     5.66183
_cell_length_b     9.28658
_cell_length_c     24.39125
_cell_angle_alpha  162.49946
_cell_angle_beta   96.66492
_cell_angle_gamma  90.00000
_cell_volume       355.77530
_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 0.41011 0.21050 0.82022 1.00000
  Pm2 Pm 0.58989 0.78950 0.17978 1.00000
  Y1 Y 0.84459 0.12989 0.68918 1.00000
  Y2 Y 0.15541 0.87011 0.31082 1.00000
  Y3 Y 0.78764 0.47534 0.57529 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.21236 0.52466 0.42471 1.00000
  Tm1 Tm 0.31396 0.37087 0.62792 1.00000
  Tm2 Tm 0.94630 0.98137 0.89260 1.00000
  Tm3 Tm 0.68604 0.62913 0.37208 1.00000
  Tm4 Tm 0.05370 0.01863 0.10740 1.00000
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