Navigation

HEAS Data Platform · Materials Science Database

TbCr2H7

Alexandria ALEX

Alex-ID: agm006209115 · Space group: Cmm2 (#35)

Basic Information

Formula
TbCr2H7
Alex-ID
agm006209115
Elements
3
Sites
10
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
73.45
ų
Cell a
4.3900
Å
Cell b
6.2222
Å
Cell c
4.3816
Å
α angle
134.82
°
β angle
59.91
°
γ angle
110.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCr2H7
H
7.00 · 70.0%
Cr
2.00 · 20.0%
Tb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.2729
eV/atom
Corrected total energy
-49.2863
eV
Raw total energy
-49.2863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0852
eV
DOS at Fermi level
4.0975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_743_spg12

Decomposition

CrH TbH3 H2

Computed at

2024-02-01 07:25:37

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: agm006209115).

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 agm006209115
data_agm006209115
_cell_length_a     4.39003
_cell_length_b     6.22216
_cell_length_c     4.38163
_cell_angle_alpha  134.82104
_cell_angle_beta   59.90917
_cell_angle_gamma  110.69701
_cell_volume       73.45374
_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 0.75664 0.93427 0.57405 1.00000
  H2 H 0.19079 0.93569 0.57801 1.00000
  H3 H 0.47350 0.61638 0.75761 1.00000
  H4 H 0.97313 0.12997 0.27133 1.00000
  H5 H 0.47228 0.56102 0.20242 1.00000
  H6 H 0.47310 0.13126 0.27234 1.00000
  H7 H 0.97288 0.61773 0.75847 1.00000
  Cr1 Cr 0.32543 0.86781 0.80752 1.00000
  Cr2 Cr 0.62171 0.87008 0.21194 1.00000
  Tb1 Tb 0.97294 0.39317 0.03447 1.00000
Get direct link