Pr(SmEr6)2

Alexandria ALEX

Alex-ID: agm005803134 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula

Pr(SmEr6)2

Alex-ID

agm005803134

Elements

Sites

Space group

Cmmm (#65)

Crystal system

orthorhombic

Volume

951.58

Å³

Cell a

6.6222

Cell b

6.6222

Cell c

24.5944

α angle

96.71

β angle

96.71

γ angle

115.29

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr(SmEr6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

Energy & Stability

Energy above hull

0.1128

eV/atom

Formation energy

0.1085

eV/atom

Corrected total energy

-134.7155

Raw total energy

-134.7155

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0071

DOS at Fermi level

49.3527

Total magnetisation

0.0013

μB

Additional Information

Prototype ID

AB2C12_75_spg65

Decomposition

Pr2SmEr6 SmEr8 Sm2Er7

Computed at

2023-07-20 07:25:09.904009

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: agm005803134).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005803134
data_agm005803134
_cell_length_a     6.62219
_cell_length_b     6.62219
_cell_length_c     24.59441
_cell_angle_alpha  96.71452
_cell_angle_beta   96.71450
_cell_angle_gamma  115.29498
_cell_volume       951.57672
_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
  Pr1 Pr 0.50118 0.00118 1.00000 1.00000
  Pr2 Pr 0.99882 0.49882 0.00000 1.00000
  Sm1 Sm 0.46088 0.96088 0.28299 1.00000
  Sm2 Sm 0.96026 0.46026 0.28156 1.00000
  Sm3 Sm 0.03912 0.53912 0.71701 1.00000
  Sm4 Sm 0.53974 0.03974 0.71844 1.00000
  Er1 Er 0.60378 0.60374 0.80657 1.00000
  Er2 Er 0.10374 0.10378 0.80657 1.00000
  Er3 Er 0.95014 0.94747 0.93183 1.00000
  Er4 Er 0.14458 0.64458 0.86135 1.00000
  Er5 Er 0.99651 0.99678 0.33076 1.00000
  Er6 Er 0.35542 0.85542 0.13865 1.00000
  Er7 Er 0.67850 0.17850 0.57178 1.00000
  Er8 Er 0.49678 0.49651 0.33076 1.00000
  Er9 Er 0.44747 0.45014 0.93183 1.00000
  Er10 Er 0.54986 0.55253 0.06817 1.00000
  Er11 Er 0.16553 0.16844 0.55492 1.00000
  Er12 Er 0.82150 0.32150 0.42822 1.00000
  Er13 Er 0.00322 0.00349 0.66924 1.00000
  Er14 Er 0.33447 0.33156 0.44508 1.00000
  Er15 Er 0.05253 0.04986 0.06817 1.00000
  Er16 Er 0.83155 0.83447 0.44508 1.00000
  Er17 Er 0.66844 0.66553 0.55492 1.00000
  Er18 Er 0.89622 0.89626 0.19343 1.00000
  Er19 Er 0.18213 0.68213 0.57283 1.00000
  Er20 Er 0.50349 0.50322 0.66924 1.00000
  Er21 Er 0.64564 0.14563 0.86290 1.00000
  Er22 Er 0.39626 0.39622 0.19343 1.00000
  Er23 Er 0.31787 0.81787 0.42717 1.00000
  Er24 Er 0.85436 0.35437 0.13710 1.00000

Get direct link