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Pm2Tm

Alexandria ALEX

Alex-ID: agm003294657 · Space group: Cmce (#64)

Basic Information

Formula
Pm2Tm
Alex-ID
agm003294657
Elements
2
Sites
12
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
394.10
ų
Cell a
3.6157
Å
Cell b
6.1738
Å
Cell c
17.6545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Tm
Pm
8.00 · 66.7%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
0.0360
eV/atom
Corrected total energy
-55.4589
eV
Raw total energy
-55.4589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
16.2625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_719_spg31

Decomposition

PmTm2 Pm

Computed at

2022-01-17 08:26:41.075125

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: agm003294657).

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 agm003294657
data_agm003294657
_cell_length_a     3.61574
_cell_length_b     6.17382
_cell_length_c     17.65450
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.10004
_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 0.75000 0.91913 0.83749 1.00000
  Pm2 Pm 0.25000 0.08087 0.16251 1.00000
  Pm3 Pm 0.25000 0.58087 0.33749 1.00000
  Pm4 Pm 0.75000 0.41913 0.66251 1.00000
  Pm5 Pm 0.75000 0.08094 0.33826 1.00000
  Pm6 Pm 0.25000 0.91906 0.66174 1.00000
  Pm7 Pm 0.25000 0.41906 0.83826 1.00000
  Pm8 Pm 0.75000 0.58094 0.16174 1.00000
  Tm1 Tm 0.75000 0.74977 0.49981 1.00000
  Tm2 Tm 0.25000 0.25023 0.50019 1.00000
  Tm3 Tm 0.25000 0.75023 0.99981 1.00000
  Tm4 Tm 0.75000 0.24977 0.00019 1.00000
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