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SmY4Tm

Alexandria ALEX

Alex-ID: agm020197184 · Space group: Cmcm (#63)

Basic Information

Formula
SmY4Tm
Alex-ID
agm020197184
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
383.58
ų
Cell a
9.4503
Å
Cell b
9.4503
Å
Cell c
11.5356
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY4Tm
Sm
2.00 · 16.7%
Y
8.00 · 66.7%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.0009
eV/atom
Corrected total energy
-70.1052
eV
Raw total energy
-70.1052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
14.3643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1141_spg36

Decomposition

Y5Tm SmY2 YTm2

Computed at

2025-01-22 03:41:16

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: agm020197184).

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 agm020197184
data_agm020197184
_cell_length_a     9.45029
_cell_length_b     9.45029
_cell_length_c     11.53559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.14060
_cell_volume       383.58196
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.22135 0.77865 0.25000 1.00000
  Y2 Y 0.77865 0.22135 0.75000 1.00000
  Y3 Y 0.33360 0.66640 0.99972 1.00000
  Y4 Y 0.66640 0.33360 0.00028 1.00000
  Y5 Y 0.66640 0.33360 0.49972 1.00000
  Y6 Y 0.33360 0.66640 0.50028 1.00000
  Y7 Y 0.88869 0.11131 0.25000 1.00000
  Y8 Y 0.11131 0.88869 0.75000 1.00000
  Tm1 Tm 0.55523 0.44477 0.25000 1.00000
  Tm2 Tm 0.44477 0.55523 0.75000 1.00000
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