Sm2Er12Th

Alexandria ALEX

Alex-ID: agm005804762 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula

Sm2Er12Th

Alex-ID

agm005804762

Elements

Sites

Space group

Immm (#71)

Crystal system

orthorhombic

Volume

941.31

Å³

Cell a

6.5879

Cell b

6.5848

Cell c

25.6785

α angle

106.00

β angle

84.73

γ angle

64.90

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm2Er12Th

4.00 · 13.3%

24.00 · 80.0%

2.00 · 6.7%

Energy & Stability

Energy above hull

0.0448

eV/atom

Formation energy

0.0376

eV/atom

Corrected total energy

-142.1186

Raw total energy

-142.1186

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0034

DOS at Fermi level

51.9551

Total magnetisation

0.0403

μB

Additional Information

Prototype ID

AB2C12_81_spg71

Decomposition

Sm2Er7 SmEr8 Er2Th

Computed at

2023-07-18 23:56:06.090380

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: agm005804762).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005804762
data_agm005804762
_cell_length_a     6.58785
_cell_length_b     6.58480
_cell_length_c     25.67847
_cell_angle_alpha  106.00125
_cell_angle_beta   84.73022
_cell_angle_gamma  64.89559
_cell_volume       941.30858
_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
  Sm1 Sm 0.72367 0.91508 0.27720 1.00000
  Sm2 Sm 0.22367 0.41508 0.27720 1.00000
  Sm3 Sm 0.77633 0.58492 0.72280 1.00000
  Sm4 Sm 0.27633 0.08492 0.72280 1.00000
  Er1 Er 0.43862 0.46598 0.81007 1.00000
  Er2 Er 0.93863 0.96599 0.81007 1.00000
  Er3 Er 0.89072 0.53814 0.85867 1.00000
  Er4 Er 0.06461 0.90220 0.93429 1.00000
  Er5 Er 0.17736 0.98527 0.32446 1.00000
  Er6 Er 0.43539 0.59780 0.06571 1.00000
  Er7 Er 0.70569 0.06427 0.54245 1.00000
  Er8 Er 0.67736 0.48527 0.32446 1.00000
  Er9 Er 0.39071 0.03815 0.85867 1.00000
  Er10 Er 0.60928 0.96186 0.14133 1.00000
  Er11 Er 0.15147 0.14581 0.59702 1.00000
  Er12 Er 0.79431 0.43573 0.45755 1.00000
  Er13 Er 0.82264 0.01473 0.67554 1.00000
  Er14 Er 0.34853 0.35418 0.40298 1.00000
  Er15 Er 0.10929 0.46185 0.14133 1.00000
  Er16 Er 0.84853 0.85419 0.40298 1.00000
  Er17 Er 0.65147 0.64581 0.59702 1.00000
  Er18 Er 0.06138 0.03402 0.18993 1.00000
  Er19 Er 0.20569 0.56427 0.54245 1.00000
  Er20 Er 0.32264 0.51473 0.67554 1.00000
  Er21 Er 0.56461 0.40220 0.93429 1.00000
  Er22 Er 0.56137 0.53401 0.18993 1.00000
  Er23 Er 0.29431 0.93573 0.45755 1.00000
  Er24 Er 0.93539 0.09780 0.06571 1.00000
  Th1 Th 0.50000 1.00000 0.00000 1.00000
  Th2 Th 1.00000 0.50000 1.00000 1.00000

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