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HEAS Data Platform · Materials Science Database

Sm2Er5Tm4

Alexandria ALEX

Alex-ID: agm005649166 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Er5Tm4
Alex-ID
agm005649166
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.17
ų
Cell a
3.5182
Å
Cell b
9.3146
Å
Cell c
11.6738
Å
α angle
106.49
°
β angle
81.35
°
γ angle
112.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er5Tm4
Sm
2.00 · 18.2%
Er
5.00 · 45.5%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
0.0241
eV/atom
Corrected total energy
-49.8822
eV
Raw total energy
-49.8822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7263
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

Er2Tm ErTm2 Sm3(Er2Tm)2

Computed at

2023-06-24 08:34:29.800412

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: agm005649166).

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 agm005649166
data_agm005649166
_cell_length_a     3.51822
_cell_length_b     9.31462
_cell_length_c     11.67380
_cell_angle_alpha  106.48540
_cell_angle_beta   81.34963
_cell_angle_gamma  112.22867
_cell_volume       339.17236
_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 0.86356 0.27288 0.81815 1.00000
  Sm2 Sm 0.13644 0.72712 0.18185 1.00000
  Er1 Er 0.95591 0.09237 0.27337 1.00000
  Er2 Er 0.04409 0.90763 0.72663 1.00000
  Er3 Er 0.58949 0.81716 0.45548 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.41051 0.18284 0.54452 1.00000
  Tm1 Tm 0.77191 0.45375 0.36425 1.00000
  Tm2 Tm 0.31592 0.36213 0.09291 1.00000
  Tm3 Tm 0.22809 0.54625 0.63575 1.00000
  Tm4 Tm 0.68408 0.63787 0.90709 1.00000
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