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Pm2Pr3Tm2

Alexandria ALEX

Alex-ID: agm077716243 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr3Tm2
Alex-ID
agm077716243
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.71
ų
Cell a
3.6436
Å
Cell b
6.2660
Å
Cell c
10.8848
Å
α angle
84.49
°
β angle
90.01
°
γ angle
73.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr3Tm2
Pm
2.00 · 28.6%
Pr
3.00 · 42.9%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-32.6597
eV
Raw total energy
-32.6597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_104_spg12

Decomposition

Pm2Pr Pr PmTm2

Computed at

2025-05-21 18:30:56

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: agm077716243).

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 agm077716243
data_agm077716243
_cell_length_a     3.64356
_cell_length_b     6.26600
_cell_length_c     10.88479
_cell_angle_alpha  84.48802
_cell_angle_beta   90.01355
_cell_angle_gamma  73.21345
_cell_volume       236.71430
_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 0.85757 0.28275 0.43112 1.00000
  Pm2 Pm 0.14243 0.71725 0.56888 1.00000
  Pr1 Pr 0.71691 0.56590 0.85372 1.00000
  Pr2 Pr 0.28309 0.43410 0.14628 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.42965 0.13998 0.71100 1.00000
  Tm2 Tm 0.57035 0.86002 0.28900 1.00000
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