Navigation

HEAS Data Platform · Materials Science Database

Pm2Er2TmMg5

Alexandria ALEX

Alex-ID: agm005144092 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pm2Er2TmMg5
Alex-ID
agm005144092
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
564.15
ų
Cell a
5.0488
Å
Cell b
10.5707
Å
Cell c
10.5707
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Er2TmMg5
Pm
4.00 · 20.0%
Er
4.00 · 20.0%
Tm
2.00 · 10.0%
Mg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1362
eV/atom
Formation energy
0.0463
eV/atom
Corrected total energy
-61.2177
eV
Raw total energy
-61.2177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3391
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

ErTmMg Pm2ErMg3 Er2Mg PmMg3

Computed at

2022-07-14 23:38:09.848421

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: agm005144092).

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 agm005144092
data_agm005144092
_cell_length_a     5.04884
_cell_length_b     10.57066
_cell_length_c     10.57066
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       564.15213
_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 0.00000 0.67730 0.17730 1.00000
  Pm2 Pm 0.00000 0.32270 0.82270 1.00000
  Pm3 Pm 0.00000 0.17730 0.32270 1.00000
  Pm4 Pm 0.00000 0.82270 0.67730 1.00000
  Er1 Er 0.00000 0.11945 0.61945 1.00000
  Er2 Er 0.00000 0.88055 0.38055 1.00000
  Er3 Er 0.00000 0.61945 0.88055 1.00000
  Er4 Er 0.00000 0.38055 0.11945 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.50000 0.19786 0.06871 1.00000
  Mg2 Mg 0.50000 0.80214 0.93129 1.00000
  Mg3 Mg 0.50000 0.06871 0.80214 1.00000
  Mg4 Mg 0.50000 0.69786 0.43129 1.00000
  Mg5 Mg 0.50000 0.93129 0.19786 1.00000
  Mg6 Mg 0.50000 0.30214 0.56871 1.00000
  Mg7 Mg 0.50000 0.56871 0.69786 1.00000
  Mg8 Mg 0.50000 0.43129 0.30214 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
Get direct link