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HEAS Data Platform · Materials Science Database

Pm2Er5Tm2

Alexandria ALEX

Alex-ID: agm010048182 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Er5Tm2
Alex-ID
agm010048182
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.91
ų
Cell a
4.9890
Å
Cell b
7.9130
Å
Cell c
7.8998
Å
α angle
107.42
°
β angle
108.34
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Er5Tm2
Pm
2.00 · 22.2%
Er
5.00 · 55.6%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
0.0239
eV/atom
Corrected total energy
-41.0436
eV
Raw total energy
-41.0436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3370
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B2C5_488_spg12

Decomposition

ErTm2 PmEr2

Computed at

2024-05-10 11:59:47.921027

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: agm010048182).

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 agm010048182
data_agm010048182
_cell_length_a     4.98903
_cell_length_b     7.91299
_cell_length_c     7.89977
_cell_angle_alpha  107.41516
_cell_angle_beta   108.33982
_cell_angle_gamma  90.02488
_cell_volume       280.91249
_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 0.33447 0.99981 0.66895 1.00000
  Pm2 Pm 0.66553 0.00019 0.33105 1.00000
  Er1 Er 0.22232 0.33598 0.44449 1.00000
  Er2 Er 0.77768 0.66402 0.55551 1.00000
  Er3 Er 0.11027 0.66476 0.22050 1.00000
  Er4 Er 0.88973 0.33524 0.77950 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.44415 0.66386 0.88816 1.00000
  Tm2 Tm 0.55585 0.33614 0.11184 1.00000
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