Navigation

HEAS Data Platform · Materials Science Database

Ce2Tm2Sb2H

Alexandria ALEX

Alex-ID: agm006457945 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Tm2Sb2H
Alex-ID
agm006457945
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.16
ų
Cell a
9.0350
Å
Cell b
9.0350
Å
Cell c
9.0350
Å
α angle
151.54
°
β angle
151.54
°
γ angle
40.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Tm2Sb2H
Ce
2.00 · 28.6%
Tm
2.00 · 28.6%
Sb
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-0.7565
eV/atom
Corrected total energy
-37.5908
eV
Raw total energy
-37.5908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
9.7137
Total magnetisation
1.1892
μB

Additional Information

Prototype ID

AB2C2D2_204_spg139

Decomposition

CeTmSb TmH2 CeSb

Computed at

2024-03-02 06:39:24.366959

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: agm006457945).

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 agm006457945
data_agm006457945
_cell_length_a     9.03499
_cell_length_b     9.03499
_cell_length_c     9.03499
_cell_angle_alpha  151.53855
_cell_angle_beta   151.53855
_cell_angle_gamma  40.68756
_cell_volume       167.15949
_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
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.17496 0.17496 0.00000 1.00000
  Tm2 Tm 0.82504 0.82504 0.00000 1.00000
  Sb1 Sb 0.35600 0.35600 0.00000 1.00000
  Sb2 Sb 0.64400 0.64400 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
Get direct link