Sm(Er6Tm)2

Alexandria ALEX

Alex-ID: agm005803831 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Sm(Er6Tm)2

Alex-ID

agm005803831

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

932.90

Å³

Cell a

6.5404

Cell b

6.5404

Cell c

24.5857

α angle

83.30

β angle

96.70

γ angle

65.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm(Er6Tm)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.1257

eV/atom

Formation energy

0.1184

eV/atom

Corrected total energy

-133.2908

Raw total energy

-133.2908

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0012

DOS at Fermi level

47.9862

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12_73_spg12

Decomposition

SmEr2 Er5Tm

Computed at

2023-07-18 10:46:25.375303

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: agm005803831).

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 agm005803831
data_agm005803831
_cell_length_a     6.54038
_cell_length_b     6.54038
_cell_length_c     24.58566
_cell_angle_alpha  83.30389
_cell_angle_beta   96.69607
_cell_angle_gamma  65.30104
_cell_volume       932.89518
_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 0.50010 0.99990 1.00000 1.00000
  Sm2 Sm 0.99990 0.50010 0.00000 1.00000
  Er1 Er 0.59790 0.40221 0.79769 1.00000
  Er2 Er 0.09779 0.90210 0.79769 1.00000
  Er3 Er 0.89615 0.60385 0.86136 1.00000
  Er4 Er 0.44333 0.55682 0.92466 1.00000
  Er5 Er 0.99997 0.00445 0.33054 1.00000
  Er6 Er 0.05667 0.94318 0.07534 1.00000
  Er7 Er 0.66360 0.33004 0.55490 1.00000
  Er8 Er 0.49555 0.50003 0.33054 1.00000
  Er9 Er 0.39624 0.10376 0.86126 1.00000
  Er10 Er 0.60385 0.89615 0.13864 1.00000
  Er11 Er 0.17670 0.32330 0.57281 1.00000
  Er12 Er 0.83640 0.16996 0.44510 1.00000
  Er13 Er 0.00445 0.99997 0.66946 1.00000
  Er14 Er 0.32330 0.17670 0.42719 1.00000
  Er15 Er 0.10376 0.39624 0.13874 1.00000
  Er16 Er 0.81339 0.68661 0.42211 1.00000
  Er17 Er 0.68661 0.81339 0.57789 1.00000
  Er18 Er 0.90210 0.09779 0.20231 1.00000
  Er19 Er 0.16996 0.83640 0.55490 1.00000
  Er20 Er 0.50003 0.49555 0.66946 1.00000
  Er21 Er 0.94318 0.05667 0.92466 1.00000
  Er22 Er 0.40221 0.59790 0.20231 1.00000
  Er23 Er 0.33004 0.66360 0.44510 1.00000
  Er24 Er 0.55682 0.44333 0.07534 1.00000
  Tm1 Tm 0.45550 0.04450 0.27131 1.00000
  Tm2 Tm 0.95206 0.54794 0.27165 1.00000
  Tm3 Tm 0.04450 0.45550 0.72869 1.00000
  Tm4 Tm 0.54794 0.95206 0.72835 1.00000

Get direct link