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HEAS Data Platform · Materials Science Database

Er(BC3)4

Alexandria ALEX

Alex-ID: agm071336733 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Er(BC3)4
Alex-ID
agm071336733
Elements
3
Sites
34
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
252.68
ų
Cell a
9.9582
Å
Cell b
9.9582
Å
Cell c
9.9582
Å
α angle
149.57
°
β angle
149.57
°
γ angle
43.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(BC3)4
Er
2.00 · 5.9%
B
8.00 · 23.5%
C
24.00 · 70.6%

Energy & Stability

Energy above hull
0.5739
eV/atom
Formation energy
0.4021
eV/atom
Corrected total energy
-270.2483
eV
Raw total energy
-270.2483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_286_spg141

Decomposition

ErB4 C

Computed at

2024-08-05 11:22:56.800802

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: agm071336733).

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 agm071336733
data_agm071336733
_cell_length_a     9.95820
_cell_length_b     9.95820
_cell_length_c     9.95820
_cell_angle_alpha  149.56695
_cell_angle_beta   149.56695
_cell_angle_gamma  43.57745
_cell_volume       252.67587
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
  B1 B 0.87500 0.42199 0.04699 1.00000
  B2 B 0.87500 0.82801 0.45301 1.00000
  B3 B 0.37500 0.82801 0.95301 1.00000
  B4 B 0.37500 0.42199 0.54699 1.00000
  B5 B 0.57801 0.12500 0.95301 1.00000
  B6 B 0.17199 0.12500 0.54699 1.00000
  B7 B 0.17199 0.62500 0.04699 1.00000
  B8 B 0.57801 0.62500 0.45301 1.00000
  C1 C 0.50371 0.29096 0.78725 1.00000
  C2 C 0.24629 0.95904 0.71275 1.00000
  C3 C 0.50371 0.71647 0.21275 1.00000
  C4 C 0.24629 0.53353 0.28725 1.00000
  C5 C 0.46647 0.75371 0.71275 1.00000
  C6 C 0.28353 0.49629 0.78725 1.00000
  C7 C 0.04096 0.75371 0.28725 1.00000
  C8 C 0.70904 0.49629 0.21275 1.00000
  C9 C 0.43705 0.07437 0.63732 1.00000
  C10 C 0.31295 0.17563 0.86268 1.00000
  C11 C 0.43705 0.79973 0.36268 1.00000
  C12 C 0.31295 0.45027 0.13732 1.00000
  C13 C 0.54973 0.68705 0.86268 1.00000
  C14 C 0.20027 0.56295 0.63732 1.00000
  C15 C 0.82437 0.68705 0.13732 1.00000
  C16 C 0.92563 0.56295 0.36268 1.00000
  C17 C 0.58062 0.23496 0.65434 1.00000
  C18 C 0.16938 0.01504 0.84566 1.00000
  C19 C 0.58062 0.92628 0.34566 1.00000
  C20 C 0.16938 0.32372 0.15434 1.00000
  C21 C 0.67628 0.83062 0.84566 1.00000
  C22 C 0.07372 0.41938 0.65434 1.00000
  C23 C 0.98496 0.83062 0.15434 1.00000
  C24 C 0.76504 0.41938 0.34566 1.00000
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