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Pm3YTm

Alexandria ALEX

Alex-ID: agm003705362 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm3YTm
Alex-ID
agm003705362
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
332.05
ų
Cell a
5.5108
Å
Cell b
7.1271
Å
Cell c
8.8921
Å
α angle
90.00
°
β angle
71.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3YTm
Pm
6.00 · 60.0%
Y
2.00 · 20.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
0.0397
eV/atom
Corrected total energy
-49.9757
eV
Raw total energy
-49.9757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4879_spg12

Decomposition

PmY2 Pm5Y PmTm2

Computed at

2022-04-18 04:08:42.553598

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: agm003705362).

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 agm003705362
data_agm003705362
_cell_length_a     5.51084
_cell_length_b     7.12709
_cell_length_c     8.89212
_cell_angle_alpha  90.00097
_cell_angle_beta   71.94565
_cell_angle_gamma  89.99996
_cell_volume       332.05343
_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 0.62217 0.70436 0.47374 1.00000
  Pm2 Pm 0.81295 0.45657 0.09235 1.00000
  Pm3 Pm 0.01288 0.45439 0.69290 1.00000
  Pm4 Pm 0.01279 0.95440 0.69254 1.00000
  Pm5 Pm 0.40349 0.20434 0.91171 1.00000
  Pm6 Pm 0.21270 0.95659 0.29310 1.00000
  Y1 Y 0.40301 0.70677 0.91254 1.00000
  Y2 Y 0.62264 0.20679 0.47290 1.00000
  Tm1 Tm 0.81379 0.95587 0.09083 1.00000
  Tm2 Tm 0.21188 0.45592 0.29462 1.00000
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