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PmEr8Tm5

Alexandria ALEX

Alex-ID: agm006113527 · Space group: I-4 (#82)

Basic Information

Formula
PmEr8Tm5
Alex-ID
agm006113527
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
445.21
ų
Cell a
8.3408
Å
Cell b
8.3408
Å
Cell c
8.3408
Å
α angle
111.41
°
β angle
105.67
°
γ angle
111.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr8Tm5
Pm
1.00 · 7.1%
Er
8.00 · 57.1%
Tm
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2621
eV/atom
Formation energy
0.2533
eV/atom
Corrected total energy
-60.0648
eV
Raw total energy
-60.0648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
21.3511
Total magnetisation
-0.0282
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Er2Tm ErTm2 PmEr2

Computed at

2023-08-11 05:51:13.461902

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: agm006113527).

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 agm006113527
data_agm006113527
_cell_length_a     8.34077
_cell_length_b     8.34076
_cell_length_c     8.34076
_cell_angle_alpha  111.40713
_cell_angle_beta   105.66515
_cell_angle_gamma  111.40712
_cell_volume       445.21350
_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 0.25000 0.50000 0.75000 1.00000
  Er1 Er 0.16247 0.73956 0.08150 1.00000
  Er2 Er 0.91850 0.08097 0.65805 1.00000
  Er3 Er 0.72353 0.25284 0.32930 1.00000
  Er4 Er 0.67070 0.39423 0.92355 1.00000
  Er5 Er 0.52931 0.60577 0.27647 1.00000
  Er6 Er 0.57708 0.91903 0.83753 1.00000
  Er7 Er 0.34195 0.26044 0.42292 1.00000
  Er8 Er 0.07645 0.74716 0.47069 1.00000
  Tm1 Tm 0.03998 0.32276 0.13523 1.00000
  Tm2 Tm 0.86477 0.90475 0.18753 1.00000
  Tm3 Tm 0.81247 0.67724 0.71722 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  Tm5 Tm 0.28278 0.09525 0.96002 1.00000
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