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Pm2ErTm6

Alexandria ALEX

Alex-ID: agm024090559 · Space group: C2/m (#12)

Basic Information

Formula
Pm2ErTm6
Alex-ID
agm024090559
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.57
ų
Cell a
9.3971
Å
Cell b
9.3971
Å
Cell c
9.4388
Å
α angle
64.75
°
β angle
115.25
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ErTm6
Pm
2.00 · 22.2%
Er
1.00 · 11.1%
Tm
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.0057
eV/atom
Corrected total energy
-40.9444
eV
Raw total energy
-40.9444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_558_spg2

Decomposition

ErTm5 PmEr2 PmTm2

Computed at

2025-02-06 08:14:15

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: agm024090559).

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 agm024090559
data_agm024090559
_cell_length_a     9.39706
_cell_length_b     9.39706
_cell_length_c     9.43881
_cell_angle_alpha  64.75372
_cell_angle_beta   115.24628
_cell_angle_gamma  158.21958
_cell_volume       278.57361
_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 0.33429 0.66571 0.00104 1.00000
  Pm2 Pm 0.66571 0.33429 0.99896 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.81438 0.18562 0.66364 1.00000
  Tm2 Tm 0.18562 0.81438 0.33636 1.00000
  Tm3 Tm 0.51945 0.48055 0.33588 1.00000
  Tm4 Tm 0.48055 0.51945 0.66412 1.00000
  Tm5 Tm 0.85297 0.14703 0.33752 1.00000
  Tm6 Tm 0.14703 0.85297 0.66248 1.00000
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