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ErTmCo4(B2C)2

Alexandria ALEX

Alex-ID: agm010348962 · Space group: P4/mmm (#123)

Basic Information

Formula
ErTmCo4(B2C)2
Alex-ID
agm010348962
Elements
5
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
127.18
ų
Cell a
3.4976
Å
Cell b
3.4976
Å
Cell c
10.3959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTmCo4(B2C)2
Er
1.00 · 8.3%
Tm
1.00 · 8.3%
Co
4.00 · 33.3%
B
4.00 · 33.3%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.4502
eV/atom
Corrected total energy
-88.0899
eV
Raw total energy
-88.0899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
10.5107
Total magnetisation
0.7815
μB

Additional Information

Prototype ID

ABC2D4E4_14_spg123

Decomposition

Er(CoB)2 Tm(CoB)2 C

Computed at

2024-12-02 21:45:15

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: agm010348962).

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 agm010348962
data_agm010348962
_cell_length_a     3.49762
_cell_length_b     3.49762
_cell_length_c     10.39592
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.17699
_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 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.24976 1.00000
  Co2 Co 0.00000 0.50000 0.75024 1.00000
  Co3 Co 0.00000 0.50000 0.24976 1.00000
  Co4 Co 0.50000 0.00000 0.75024 1.00000
  B1 B 0.00000 0.00000 0.35526 1.00000
  B2 B 0.50000 0.50000 0.85540 1.00000
  B3 B 0.50000 0.50000 0.14460 1.00000
  B4 B 0.00000 0.00000 0.64474 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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