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CeTcSbH2

Alexandria ALEX

Alex-ID: agm007458425 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CeTcSbH2
Alex-ID
agm007458425
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
142.80
ų
Cell a
5.8659
Å
Cell b
5.8659
Å
Cell c
6.1989
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTcSbH2
Ce
2.00 · 20.0%
Tc
2.00 · 20.0%
Sb
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5476
eV/atom
Corrected total energy
-59.2798
eV
Raw total energy
-59.2798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.7240
Total magnetisation
1.2474
μB

Additional Information

Prototype ID

ABCD2_1673_spg63

Decomposition

CeTcSbH2

Computed at

2024-05-04 01:20:18.383694

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: agm007458425).

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 agm007458425
data_agm007458425
_cell_length_a     5.86590
_cell_length_b     5.86590
_cell_length_c     6.19889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.97208
_cell_volume       142.80031
_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 0.29840 0.70160 0.25000 1.00000
  Ce2 Ce 0.70160 0.29840 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.58207 0.41793 0.25000 1.00000
  Sb2 Sb 0.41793 0.58207 0.75000 1.00000
  H1 H 0.83958 0.16042 0.43604 1.00000
  H2 H 0.16042 0.83958 0.56396 1.00000
  H3 H 0.83958 0.16042 0.06396 1.00000
  H4 H 0.16042 0.83958 0.93604 1.00000
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