Navigation

HEAS Data Platform · Materials Science Database

HoTh3Co8(B2C)4

Alexandria ALEX

Alex-ID: agm011024347 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
HoTh3Co8(B2C)4
Alex-ID
agm011024347
Elements
5
Sites
24
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
269.21
ų
Cell a
3.6564
Å
Cell b
3.6564
Å
Cell c
20.1361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTh3Co8(B2C)4
Ho
1.00 · 4.2%
Th
3.00 · 12.5%
Co
8.00 · 33.3%
B
8.00 · 33.3%
C
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.4608
eV/atom
Corrected total energy
-185.2109
eV
Raw total energy
-185.2109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3226
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D8E8_0_spg123

Decomposition

Th3Co4B4C3 Ho(CoB)4 C

Computed at

2024-08-25 12:10:01.456289

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: agm011024347).

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 agm011024347
data_agm011024347
_cell_length_a     3.65644
_cell_length_b     3.65644
_cell_length_c     20.13612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.21061
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.24628 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.75372 1.00000
  Co1 Co 0.50000 0.00000 0.12324 1.00000
  Co2 Co 0.00000 0.50000 0.37447 1.00000
  Co3 Co 0.50000 0.00000 0.62553 1.00000
  Co4 Co 0.00000 0.50000 0.87676 1.00000
  Co5 Co 0.00000 0.50000 0.12324 1.00000
  Co6 Co 0.50000 0.00000 0.37447 1.00000
  Co7 Co 0.00000 0.50000 0.62553 1.00000
  Co8 Co 0.50000 0.00000 0.87676 1.00000
  B1 B 0.00000 0.00000 0.17315 1.00000
  B2 B 0.50000 0.50000 0.42376 1.00000
  B3 B 0.00000 0.00000 0.67447 1.00000
  B4 B 0.50000 0.50000 0.92524 1.00000
  B5 B 0.50000 0.50000 0.07476 1.00000
  B6 B 0.00000 0.00000 0.32553 1.00000
  B7 B 0.50000 0.50000 0.57624 1.00000
  B8 B 0.00000 0.00000 0.82685 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.24956 1.00000
  C3 C 0.50000 0.50000 0.50000 1.00000
  C4 C 0.00000 0.00000 0.75044 1.00000
Get direct link