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PmYTm4

Alexandria ALEX

Alex-ID: agm069745994 · Space group: Cm (#8)

Basic Information

Formula
PmYTm4
Alex-ID
agm069745994
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
189.22
ų
Cell a
3.6091
Å
Cell b
6.6673
Å
Cell c
8.3760
Å
α angle
102.33
°
β angle
89.98
°
γ angle
105.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmYTm4
Pm
1.00 · 16.7%
Y
1.00 · 16.7%
Tm
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
0.0043
eV/atom
Corrected total energy
-29.0737
eV
Raw total energy
-29.0737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
10.2301
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_153_spg12

Decomposition

YTm2 PmTm2

Computed at

2025-04-16 18:45:39

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: agm069745994).

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 agm069745994
data_agm069745994
_cell_length_a     3.60906
_cell_length_b     6.66730
_cell_length_c     8.37597
_cell_angle_alpha  102.33417
_cell_angle_beta   89.97777
_cell_angle_gamma  105.67726
_cell_volume       189.21899
_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 0.49223 0.85340 0.60883 1.00000
  Y1 Y 0.54704 0.96181 0.21473 1.00000
  Tm1 Tm 0.21523 0.29833 0.54800 1.00000
  Tm2 Tm 0.87879 0.62507 0.88510 1.00000
  Tm3 Tm 0.15963 0.18760 0.93920 1.00000
  Tm4 Tm 0.82314 0.51480 0.26948 1.00000
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