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Pm2ErTm2

Alexandria ALEX

Alex-ID: agm003386705 · Space group: C2/m (#12)

Basic Information

Formula
Pm2ErTm2
Alex-ID
agm003386705
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.59
ų
Cell a
5.0256
Å
Cell b
6.1502
Å
Cell c
12.8192
Å
α angle
108.55
°
β angle
78.70
°
γ angle
65.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ErTm2
Pm
4.00 · 40.0%
Er
2.00 · 20.0%
Tm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-45.7941
eV
Raw total energy
-45.7941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
13.6001
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C2_1355_spg12

Decomposition

PmEr2 Pm PmTm2

Computed at

2022-02-11 17:22:49.179858

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: agm003386705).

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 agm003386705
data_agm003386705
_cell_length_a     5.02560
_cell_length_b     6.15015
_cell_length_c     12.81925
_cell_angle_alpha  108.54950
_cell_angle_beta   78.69581
_cell_angle_gamma  65.88461
_cell_volume       317.59061
_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 0.09772 0.25275 0.55180 1.00000
  Pm2 Pm 0.90228 0.74725 0.44820 1.00000
  Pm3 Pm 0.49763 0.25103 0.75372 1.00000
  Pm4 Pm 0.50237 0.74897 0.24628 1.00000
  Er1 Er 0.30308 0.24720 0.14664 1.00000
  Er2 Er 0.69692 0.75280 0.85336 1.00000
  Tm1 Tm 0.70144 0.24967 0.34744 1.00000
  Tm2 Tm 0.29856 0.75033 0.65256 1.00000
  Tm3 Tm 0.09944 0.75144 0.04969 1.00000
  Tm4 Tm 0.90056 0.24856 0.95031 1.00000
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