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Er2Be12TcB3

Alexandria ALEX

Alex-ID: agm004499596 · Space group: R-3m (#166)

Basic Information

Formula
Er2Be12TcB3
Alex-ID
agm004499596
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
214.85
ų
Cell a
6.8497
Å
Cell b
6.8497
Å
Cell c
6.8497
Å
α angle
57.63
°
β angle
57.63
°
γ angle
57.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Be12TcB3
Er
2.00 · 11.1%
Be
12.00 · 66.7%
Tc
1.00 · 5.6%
B
3.00 · 16.7%

Energy & Stability

Energy above hull
0.6506
eV/atom
Formation energy
0.3158
eV/atom
Corrected total energy
-78.5547
eV
Raw total energy
-78.5547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1325
eV
DOS at Fermi level
6.2302
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

ErBe13 Be2TcB Er3TcB7 Be2Tc

Computed at

2022-06-18 23:45:39.297171

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: agm004499596).

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 agm004499596
data_agm004499596
_cell_length_a     6.84973
_cell_length_b     6.84973
_cell_length_c     6.84973
_cell_angle_alpha  57.62624
_cell_angle_beta   57.62624
_cell_angle_gamma  57.62624
_cell_volume       214.85245
_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 0.59360 0.59360 0.59360 1.00000
  Er2 Er 0.40640 0.40640 0.40640 1.00000
  Be1 Be 0.24991 0.24991 0.92102 1.00000
  Be2 Be 0.86049 0.86049 0.46155 1.00000
  Be3 Be 0.46155 0.86049 0.86049 1.00000
  Be4 Be 0.92102 0.24991 0.24991 1.00000
  Be5 Be 0.86049 0.46155 0.86049 1.00000
  Be6 Be 0.24991 0.92102 0.24991 1.00000
  Be7 Be 0.75009 0.75009 0.07898 1.00000
  Be8 Be 0.13951 0.13951 0.53845 1.00000
  Be9 Be 0.53845 0.13951 0.13951 1.00000
  Be10 Be 0.07898 0.75009 0.75009 1.00000
  Be11 Be 0.13951 0.53845 0.13951 1.00000
  Be12 Be 0.75009 0.07898 0.75009 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.00000 0.50000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
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