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Pm3(ErTm2)2

Alexandria ALEX

Alex-ID: agm003333709 · Space group: C2/c (#15)

Basic Information

Formula
Pm3(ErTm2)2
Alex-ID
agm003333709
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
567.34
ų
Cell a
6.0027
Å
Cell b
11.1604
Å
Cell c
11.1604
Å
α angle
62.37
°
β angle
63.80
°
γ angle
63.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(ErTm2)2
Pm
6.00 · 33.3%
Er
4.00 · 22.2%
Tm
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
0.1052
eV/atom
Corrected total energy
-80.6331
eV
Raw total energy
-80.6331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
26.1246
Total magnetisation
0.0041
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

PmEr2 PmTm2

Computed at

2022-02-02 03:10:04.086491

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: agm003333709).

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 agm003333709
data_agm003333709
_cell_length_a     6.00266
_cell_length_b     11.16041
_cell_length_c     11.16041
_cell_angle_alpha  62.37060
_cell_angle_beta   63.79579
_cell_angle_gamma  63.79579
_cell_volume       567.34208
_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 0.75255 0.06188 0.27057 1.00000
  Pm2 Pm 0.74745 0.72943 0.93812 1.00000
  Pm3 Pm 0.24745 0.93812 0.72943 1.00000
  Pm4 Pm 0.25255 0.27057 0.06188 1.00000
  Pm5 Pm 0.25000 0.60471 0.39529 1.00000
  Pm6 Pm 0.75000 0.39529 0.60471 1.00000
  Er1 Er 0.42253 0.24819 0.51543 1.00000
  Er2 Er 0.07747 0.48457 0.75181 1.00000
  Er3 Er 0.57747 0.75181 0.48457 1.00000
  Er4 Er 0.92253 0.51543 0.24819 1.00000
  Tm1 Tm 0.42152 0.91546 0.18263 1.00000
  Tm2 Tm 0.07848 0.81737 0.08454 1.00000
  Tm3 Tm 0.57848 0.08454 0.81737 1.00000
  Tm4 Tm 0.92152 0.18263 0.91546 1.00000
  Tm5 Tm 0.08149 0.14939 0.41734 1.00000
  Tm6 Tm 0.41851 0.58266 0.85061 1.00000
  Tm7 Tm 0.91851 0.85061 0.58266 1.00000
  Tm8 Tm 0.58149 0.41734 0.14939 1.00000
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