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CaTb2Hf3N6

Alexandria ALEX

Alex-ID: agm044100749 · Space group: C2/m (#12)

Basic Information

Formula
CaTb2Hf3N6
Alex-ID
agm044100749
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.98
ų
Cell a
5.7246
Å
Cell b
5.7246
Å
Cell c
5.8511
Å
α angle
80.63
°
β angle
99.37
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb2Hf3N6
Ca
1.00 · 8.3%
Tb
2.00 · 16.7%
Hf
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.9118
eV/atom
Corrected total energy
-111.7831
eV
Raw total energy
-111.7831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
1.5574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CaTb3Hf4N8 CaTbHf2N4

Computed at

2024-12-05 12:48:57

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: agm044100749).

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 agm044100749
data_agm044100749
_cell_length_a     5.72459
_cell_length_b     5.72459
_cell_length_c     5.85111
_cell_angle_alpha  80.62566
_cell_angle_beta   99.37434
_cell_angle_gamma  59.99036
_cell_volume       156.98087
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.33317 0.33317 0.00000 1.00000
  Tb2 Tb 0.66683 0.66683 0.00000 1.00000
  Hf1 Hf 0.16564 0.16564 0.50000 1.00000
  Hf2 Hf 0.83436 0.83436 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  N1 N 0.42956 0.90675 0.27917 1.00000
  N2 N 0.24328 0.75672 0.72112 1.00000
  N3 N 0.57044 0.09325 0.72083 1.00000
  N4 N 0.09325 0.57044 0.27917 1.00000
  N5 N 0.75672 0.24328 0.27888 1.00000
  N6 N 0.90675 0.42956 0.72083 1.00000
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