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TbCe2H7

Alexandria ALEX

Alex-ID: agm006209463 · Space group: Imm2 (#44)

Basic Information

Formula
TbCe2H7
Alex-ID
agm006209463
Elements
3
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
115.24
ų
Cell a
5.2884
Å
Cell b
6.5881
Å
Cell c
6.5842
Å
α angle
146.40
°
β angle
66.33
°
γ angle
113.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2H7
H
7.00 · 70.0%
Tb
1.00 · 10.0%
Ce
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.6555
eV/atom
Corrected total energy
-45.7336
eV
Raw total energy
-45.7336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
12.5707
Total magnetisation
1.7141
μB

Additional Information

Prototype ID

AB2C7_355_spg2

Decomposition

Ce4H9 CeH3 TbH2

Computed at

2023-12-16 16:59:25

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: agm006209463).

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 agm006209463
data_agm006209463
_cell_length_a     5.28836
_cell_length_b     6.58815
_cell_length_c     6.58415
_cell_angle_alpha  146.40319
_cell_angle_beta   66.32804
_cell_angle_gamma  113.65665
_cell_volume       115.23915
_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 0.18925 0.87788 0.47631 1.00000
  H2 H 0.76401 0.69490 0.65429 1.00000
  H3 H 0.33639 0.53158 0.82148 1.00000
  H4 H 0.03636 0.21040 0.14109 1.00000
  H5 H 0.69989 0.87788 0.47631 1.00000
  H6 H 0.52053 0.21041 0.14106 1.00000
  H7 H 0.86128 0.53159 0.82146 1.00000
  Tb1 Tb 0.93883 0.37203 0.98195 1.00000
  Ce1 Ce 0.27469 0.70687 0.64511 1.00000
  Ce2 Ce 0.61115 0.04386 0.30910 1.00000
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