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Er(TmBi)2

Alexandria ALEX

Alex-ID: agm003389697 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Er(TmBi)2
Alex-ID
agm003389697
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
290.95
ų
Cell a
4.9014
Å
Cell b
6.5957
Å
Cell c
9.3276
Å
α angle
90.00
°
β angle
105.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(TmBi)2
Er
2.00 · 20.0%
Tm
4.00 · 40.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-0.5590
eV/atom
Corrected total energy
-48.1252
eV
Raw total energy
-48.1252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
7.4577
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2_1399_spg36

Decomposition

Tm5Bi3 Er3TmBi4 Er5Bi3

Computed at

2022-02-10 07:55:57.430076

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: agm003389697).

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 agm003389697
data_agm003389697
_cell_length_a     4.90141
_cell_length_b     6.59570
_cell_length_c     9.32762
_cell_angle_alpha  90.00000
_cell_angle_beta   105.23248
_cell_angle_gamma  90.00000
_cell_volume       290.95147
_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 0.61623 0.95916 0.23246 1.00000
  Er2 Er 0.38377 0.45916 0.76754 1.00000
  Tm1 Tm 0.01384 0.22238 0.02768 1.00000
  Tm2 Tm 0.18138 0.59055 0.36275 1.00000
  Tm3 Tm 0.81862 0.09055 0.63725 1.00000
  Tm4 Tm 0.98616 0.72238 0.97232 1.00000
  Bi1 Bi 0.56826 0.48520 0.13652 1.00000
  Bi2 Bi 0.20843 0.10828 0.41685 1.00000
  Bi3 Bi 0.79157 0.60828 0.58315 1.00000
  Bi4 Bi 0.43174 0.98520 0.86348 1.00000
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