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Pm8ErTm2

Alexandria ALEX

Alex-ID: agm005877468 · Space group: Immm (#71)

Basic Information

Formula
Pm8ErTm2
Alex-ID
agm005877468
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
371.35
ų
Cell a
5.6432
Å
Cell b
8.2352
Å
Cell c
9.4208
Å
α angle
115.91
°
β angle
107.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8ErTm2
Pm
8.00 · 72.7%
Er
1.00 · 9.1%
Tm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
0.1137
eV/atom
Corrected total energy
-50.2598
eV
Raw total energy
-50.2598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7157
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

PmEr2 Pm PmTm2

Computed at

2023-09-29 12:37:51

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: agm005877468).

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 agm005877468
data_agm005877468
_cell_length_a     5.64318
_cell_length_b     8.23524
_cell_length_c     9.42080
_cell_angle_alpha  115.90528
_cell_angle_beta   107.42793
_cell_angle_gamma  90.00001
_cell_volume       371.34810
_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 0.63645 0.84074 0.27289 1.00000
  Pm2 Pm 0.36370 0.56780 0.72741 1.00000
  Pm3 Pm 0.16325 0.16342 0.32650 1.00000
  Pm4 Pm 0.99995 0.29373 0.99989 1.00000
  Pm5 Pm 0.83675 0.83658 0.67349 1.00000
  Pm6 Pm 0.63630 0.43220 0.27259 1.00000
  Pm7 Pm 0.36355 0.15926 0.72711 1.00000
  Pm8 Pm 0.00005 0.70627 0.00011 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.20108 0.70088 0.40216 1.00000
  Tm2 Tm 0.79892 0.29912 0.59784 1.00000
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