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SmEr5Tm2Sc

Alexandria ALEX

Alex-ID: agm005162147 · Space group: Cmc2_1 (#36)

Basic Information

Formula
SmEr5Tm2Sc
Alex-ID
agm005162147
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
554.20
ų
Cell a
5.4983
Å
Cell b
10.1668
Å
Cell c
10.2977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr5Tm2Sc
Sm
2.00 · 11.1%
Er
10.00 · 55.6%
Tm
4.00 · 22.2%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1959
eV/atom
Formation energy
0.1764
eV/atom
Corrected total energy
-82.4502
eV
Raw total energy
-82.4502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
30.1649
Total magnetisation
-0.0034
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Er2Tm Sm3(Er2Tm)2 Er5Tm SmErSc6

Computed at

2023-01-19 13:54:03.026401

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: agm005162147).

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 agm005162147
data_agm005162147
_cell_length_a     5.49833
_cell_length_b     10.16676
_cell_length_c     10.29765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.68849
_cell_volume       554.19555
_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 0.58760 0.17519 0.95278 1.00000
  Sm2 Sm 0.41240 0.82481 0.45278 1.00000
  Er1 Er 0.37875 0.75750 0.02138 1.00000
  Er2 Er 0.72311 0.44623 0.82055 1.00000
  Er3 Er 0.48037 0.96074 0.73851 1.00000
  Er4 Er 0.29898 0.59797 0.70604 1.00000
  Er5 Er 0.98197 0.96393 0.52016 1.00000
  Er6 Er 0.62125 0.24250 0.52138 1.00000
  Er7 Er 0.27689 0.55377 0.32055 1.00000
  Er8 Er 0.51963 0.03926 0.23851 1.00000
  Er9 Er 0.70102 0.40203 0.20604 1.00000
  Er10 Er 0.01803 0.03607 0.02016 1.00000
  Tm1 Tm 0.88862 0.77725 0.81382 1.00000
  Tm2 Tm 0.11343 0.22686 0.73635 1.00000
  Tm3 Tm 0.11138 0.22275 0.31382 1.00000
  Tm4 Tm 0.88657 0.77314 0.23635 1.00000
  Sc1 Sc 0.80394 0.60788 0.51438 1.00000
  Sc2 Sc 0.19606 0.39212 0.01438 1.00000
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