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Er2TmSb3

Alexandria ALEX

Alex-ID: agm005656599 · Space group: Immm (#71)

Basic Information

Formula
Er2TmSb3
Alex-ID
agm005656599
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
174.22
ų
Cell a
4.3474
Å
Cell b
6.1443
Å
Cell c
7.5300
Å
α angle
114.08
°
β angle
106.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2TmSb3
Er
2.00 · 33.3%
Tm
1.00 · 16.7%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.0855
eV/atom
Corrected total energy
-32.4772
eV
Raw total energy
-32.4772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3139
eV
DOS at Fermi level
1.1805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

ErTm3Sb4 Er3TmSb4

Computed at

2023-08-24 17:09:45.148784

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: agm005656599).

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 agm005656599
data_agm005656599
_cell_length_a     4.34736
_cell_length_b     6.14435
_cell_length_c     7.53001
_cell_angle_alpha  114.07867
_cell_angle_beta   106.77829
_cell_angle_gamma  90.00000
_cell_volume       174.21649
_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
  Er1 Er 0.83311 0.83311 0.16623 1.00000
  Er2 Er 0.16689 0.16689 0.83377 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.83401 0.33401 0.16802 1.00000
  Sb2 Sb 0.16599 0.66599 0.83198 1.00000
  Sb3 Sb 0.50000 0.00000 0.50000 1.00000
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