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SmEr2Tm5Sc

Alexandria ALEX

Alex-ID: agm005162149 · Space group: Cmc2_1 (#36)

Basic Information

Formula
SmEr2Tm5Sc
Alex-ID
agm005162149
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
550.71
ų
Cell a
5.4886
Å
Cell b
10.1422
Å
Cell c
10.2764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr2Tm5Sc
Sm
2.00 · 11.1%
Er
4.00 · 22.2%
Tm
10.00 · 55.6%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1969
eV/atom
Formation energy
0.1759
eV/atom
Corrected total energy
-81.9109
eV
Raw total energy
-81.9108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
29.1487
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

ErTm2 ErTm5 SmErSc6 Sm

Computed at

2023-01-19 13:54:06.394347

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: agm005162149).

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 agm005162149
data_agm005162149
_cell_length_a     5.48860
_cell_length_b     10.14219
_cell_length_c     10.27640
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.69893
_cell_volume       550.71117
_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 0.58732 0.17464 0.95319 1.00000
  Sm2 Sm 0.41268 0.82536 0.45319 1.00000
  Er1 Er 0.88875 0.77751 0.81455 1.00000
  Er2 Er 0.11354 0.22708 0.73542 1.00000
  Er3 Er 0.11125 0.22249 0.31455 1.00000
  Er4 Er 0.88646 0.77292 0.23542 1.00000
  Tm1 Tm 0.37896 0.75793 0.02105 1.00000
  Tm2 Tm 0.72301 0.44602 0.82049 1.00000
  Tm3 Tm 0.48033 0.96067 0.73812 1.00000
  Tm4 Tm 0.29889 0.59777 0.70635 1.00000
  Tm5 Tm 0.98174 0.96349 0.52073 1.00000
  Tm6 Tm 0.62104 0.24207 0.52105 1.00000
  Tm7 Tm 0.27699 0.55398 0.32049 1.00000
  Tm8 Tm 0.51967 0.03933 0.23812 1.00000
  Tm9 Tm 0.70111 0.40223 0.20635 1.00000
  Tm10 Tm 0.01826 0.03651 0.02073 1.00000
  Sc1 Sc 0.80331 0.60662 0.51406 1.00000
  Sc2 Sc 0.19669 0.39338 0.01406 1.00000
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