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HEAS Data Platform · Materials Science Database

SmEr2Tm4Ti

Alexandria ALEX

Alex-ID: agm012391240 · Space group: Pmmm (#47)

Basic Information

Formula
SmEr2Tm4Ti
Alex-ID
agm012391240
Elements
4
Sites
16
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
460.29
ų
Cell a
6.9191
Å
Cell b
6.9387
Å
Cell c
9.5873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr2Tm4Ti
Sm
2.00 · 12.5%
Er
4.00 · 25.0%
Tm
8.00 · 50.0%
Ti
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
0.1118
eV/atom
Corrected total energy
-77.4723
eV
Raw total energy
-77.4723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
21.6388
Total magnetisation
0.0171
μB

Additional Information

Prototype ID

ABC2D4_1090_spg15

Decomposition

ErTm2 Sm Ti

Computed at

2024-06-02 01:40:29.724520

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: agm012391240).

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 agm012391240
data_agm012391240
_cell_length_a     6.91914
_cell_length_b     6.93872
_cell_length_c     9.58735
_cell_angle_alpha  89.99886
_cell_angle_beta   89.99871
_cell_angle_gamma  90.03954
_cell_volume       460.28853
_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 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.25030 0.76215 0.23499 1.00000
  Tm2 Tm 0.74972 0.23789 0.23500 1.00000
  Tm3 Tm 0.25028 0.76211 0.76500 1.00000
  Tm4 Tm 0.74970 0.23785 0.76501 1.00000
  Tm5 Tm 0.25049 0.23799 0.23502 1.00000
  Tm6 Tm 0.25047 0.23795 0.76500 1.00000
  Tm7 Tm 0.74953 0.76205 0.23500 1.00000
  Tm8 Tm 0.74951 0.76201 0.76498 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
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