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PmYTm2

Alexandria ALEX

Alex-ID: agm014275587 · Space group: Cm (#8)

Basic Information

Formula
PmYTm2
Alex-ID
agm014275587
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
128.27
ų
Cell a
3.6334
Å
Cell b
6.2545
Å
Cell c
6.7036
Å
α angle
117.81
°
β angle
105.72
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmYTm2
Pm
1.00 · 25.0%
Y
1.00 · 25.0%
Tm
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
0.0087
eV/atom
Corrected total energy
-20.1221
eV
Raw total energy
-20.1221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
6.7384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_270_spg12

Decomposition

PmY2 YTm2 PmTm2

Computed at

2025-04-15 23:09:03

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: agm014275587).

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 agm014275587
data_agm014275587
_cell_length_a     3.63344
_cell_length_b     6.25454
_cell_length_c     6.70359
_cell_angle_alpha  117.81440
_cell_angle_beta   105.72009
_cell_angle_gamma  89.98072
_cell_volume       128.27164
_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 0.37647 0.82295 0.86968 1.00000
  Y1 Y 0.62339 0.40804 0.36173 1.00000
  Tm1 Tm 0.12712 0.90994 0.37000 1.00000
  Tm2 Tm 0.87302 0.32307 0.86259 1.00000
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