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Pm6Er2Tm3Sc

Alexandria ALEX

Alex-ID: agm004649869 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Er2Tm3Sc
Alex-ID
agm004649869
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.56
ų
Cell a
6.1757
Å
Cell b
6.1757
Å
Cell c
11.6424
Å
α angle
95.06
°
β angle
95.06
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Er2Tm3Sc
Pm
6.00 · 50.0%
Er
2.00 · 16.7%
Tm
3.00 · 25.0%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-57.0749
eV
Raw total energy
-57.0749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
12.7857
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

PmEr2 Pm Sc PmTm2

Computed at

2023-03-26 18:32:53.923935

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: agm004649869).

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 agm004649869
data_agm004649869
_cell_length_a     6.17571
_cell_length_b     6.17571
_cell_length_c     11.64244
_cell_angle_alpha  95.06219
_cell_angle_beta   95.06219
_cell_angle_gamma  119.98673
_cell_volume       378.56389
_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 0.91751 0.58662 0.75177 1.00000
  Pm2 Pm 0.75149 0.75149 0.24838 1.00000
  Pm3 Pm 0.08249 0.41338 0.24823 1.00000
  Pm4 Pm 0.58662 0.91751 0.75177 1.00000
  Pm5 Pm 0.24851 0.24851 0.75162 1.00000
  Pm6 Pm 0.41338 0.08249 0.24823 1.00000
  Er1 Er 0.33337 0.66663 0.00000 1.00000
  Er2 Er 0.66663 0.33337 0.00000 1.00000
  Tm1 Tm 0.16665 0.83335 0.50000 1.00000
  Tm2 Tm 0.83335 0.16665 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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