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Pm3ErTm8

Alexandria ALEX

Alex-ID: agm020272025 · Space group: P-31m (#162)

Basic Information

Formula
Pm3ErTm8
Alex-ID
agm020272025
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
371.62
ų
Cell a
6.1410
Å
Cell b
6.1410
Å
Cell c
11.3786
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ErTm8
Pm
3.00 · 25.0%
Er
1.00 · 8.3%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
0.0055
eV/atom
Corrected total energy
-54.5204
eV
Raw total energy
-54.5204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
16.3666
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_215_spg8

Decomposition

ErTm5 PmEr2 PmTm2

Computed at

2025-02-25 21:13:16

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: agm020272025).

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 agm020272025
data_agm020272025
_cell_length_a     6.14102
_cell_length_b     6.14102
_cell_length_c     11.37863
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       371.62228
_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 0.66667 0.33333 0.50000 1.00000
  Pm2 Pm 0.33333 0.66667 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33349 0.00000 0.24654 1.00000
  Tm2 Tm 0.33349 0.33349 0.75346 1.00000
  Tm3 Tm 0.66651 0.00000 0.75346 1.00000
  Tm4 Tm 0.00000 0.33349 0.24654 1.00000
  Tm5 Tm 0.66651 0.66651 0.24654 1.00000
  Tm6 Tm 0.00000 0.66651 0.75346 1.00000
  Tm7 Tm 0.33333 0.66667 0.00000 1.00000
  Tm8 Tm 0.66667 0.33333 0.00000 1.00000
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