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HEAS Data Platform · Materials Science Database

Pm2Er3Tm4

Alexandria ALEX

Alex-ID: agm003333710 · Space group: C2/c (#15)

Basic Information

Formula
Pm2Er3Tm4
Alex-ID
agm003333710
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
560.39
ų
Cell a
5.9283
Å
Cell b
11.1617
Å
Cell c
11.1617
Å
α angle
62.13
°
β angle
63.92
°
γ angle
63.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Er3Tm4
Pm
4.00 · 22.2%
Er
6.00 · 33.3%
Tm
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
0.1010
eV/atom
Corrected total energy
-80.3333
eV
Raw total energy
-80.3333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.3900
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

ErTm5 PmEr2 PmTm2

Computed at

2022-01-30 01:03:34.758426

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: agm003333710).

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 agm003333710
data_agm003333710
_cell_length_a     5.92833
_cell_length_b     11.16171
_cell_length_c     11.16171
_cell_angle_alpha  62.13188
_cell_angle_beta   63.92314
_cell_angle_gamma  63.92315
_cell_volume       560.38775
_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 0.43195 0.28153 0.50760 1.00000
  Pm2 Pm 0.06805 0.49240 0.71847 1.00000
  Pm3 Pm 0.56805 0.71847 0.49240 1.00000
  Pm4 Pm 0.93195 0.50760 0.28153 1.00000
  Er1 Er 0.75896 0.01252 0.31552 1.00000
  Er2 Er 0.74104 0.68448 0.98748 1.00000
  Er3 Er 0.24104 0.98748 0.68448 1.00000
  Er4 Er 0.25896 0.31552 0.01252 1.00000
  Er5 Er 0.25000 0.65225 0.34775 1.00000
  Er6 Er 0.75000 0.34775 0.65225 1.00000
  Tm1 Tm 0.42143 0.95504 0.16813 1.00000
  Tm2 Tm 0.07857 0.83187 0.04496 1.00000
  Tm3 Tm 0.57857 0.04496 0.83187 1.00000
  Tm4 Tm 0.92143 0.16813 0.95504 1.00000
  Tm5 Tm 0.09396 0.15842 0.37524 1.00000
  Tm6 Tm 0.40604 0.62476 0.84158 1.00000
  Tm7 Tm 0.90604 0.84158 0.62476 1.00000
  Tm8 Tm 0.59396 0.37524 0.15842 1.00000
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