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Pm3Er8Tm3

Alexandria ALEX

Alex-ID: agm005694074 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pm3Er8Tm3
Alex-ID
agm005694074
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
445.71
ų
Cell a
5.5891
Å
Cell b
9.5814
Å
Cell c
9.5813
Å
α angle
101.65
°
β angle
73.04
°
γ angle
73.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Er8Tm3
Pm
3.00 · 21.4%
Er
8.00 · 57.1%
Tm
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
0.1121
eV/atom
Corrected total energy
-62.6000
eV
Raw total energy
-62.6000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
23.3280
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Er2Tm ErTm2 PmEr2

Computed at

2023-06-29 11:02:26.445996

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: agm005694074).

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 agm005694074
data_agm005694074
_cell_length_a     5.58908
_cell_length_b     9.58137
_cell_length_c     9.58134
_cell_angle_alpha  101.64695
_cell_angle_beta   73.03593
_cell_angle_gamma  73.03593
_cell_volume       445.71266
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 1.00000 0.81762 0.18238 1.00000
  Pm3 Pm 0.00000 0.18238 0.81762 1.00000
  Er1 Er 0.65993 0.11896 0.56085 1.00000
  Er2 Er 0.34007 0.88104 0.43915 1.00000
  Er3 Er 0.65993 0.56085 0.11896 1.00000
  Er4 Er 0.34007 0.43915 0.88104 1.00000
  Er5 Er 0.84291 0.75997 0.55456 1.00000
  Er6 Er 0.15709 0.24003 0.44544 1.00000
  Er7 Er 0.84291 0.55456 0.75997 1.00000
  Er8 Er 0.15709 0.44544 0.24003 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.79487 0.20499 0.20499 1.00000
  Tm3 Tm 0.20513 0.79501 0.79501 1.00000
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