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TbH7C2

Alexandria ALEX

Alex-ID: agm006201608 · Space group: P1 (#1)

Basic Information

Formula
TbH7C2
Alex-ID
agm006201608
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
106.84
ų
Cell a
11.7561
Å
Cell b
11.7752
Å
Cell c
9.9618
Å
α angle
164.35
°
β angle
17.92
°
γ angle
161.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
Tb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2881
eV/atom
Formation energy
-0.1831
eV/atom
Corrected total energy
-47.5897
eV
Raw total energy
-47.5897
eV

Electronic Structure

Indirect band gap
0.1198
eV
Direct band gap
0.2512
eV
DOS at Fermi level
0.6734
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

AB2C7_812_spg8

Decomposition

TbH3 H4C C

Computed at

2024-02-01 09:58:02

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: agm006201608).

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 agm006201608
data_agm006201608
_cell_length_a     11.75612
_cell_length_b     11.77516
_cell_length_c     9.96182
_cell_angle_alpha  164.34555
_cell_angle_beta   17.91610
_cell_angle_gamma  161.08777
_cell_volume       106.83652
_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
  H1 H 0.93407 0.02422 0.44741 1.00000
  H2 H 0.12139 0.60515 0.38474 1.00000
  H3 H 0.60612 0.35210 0.64658 1.00000
  H4 H 0.99813 0.26476 0.48521 1.00000
  H5 H 0.37297 0.08394 0.92881 1.00000
  H6 H 0.30987 0.57983 0.62643 1.00000
  H7 H 0.86159 0.06040 0.11020 1.00000
  C1 C 0.15365 0.23844 0.37261 1.00000
  C2 C 0.88732 0.28685 0.25269 1.00000
  Tb1 Tb 0.98728 0.56168 0.21347 1.00000
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