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CaTb2(CeP2)3

Alexandria ALEX

Alex-ID: agm027675896 · Space group: C2/m (#12)

Basic Information

Formula
CaTb2(CeP2)3
Alex-ID
agm027675896
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.32
ų
Cell a
9.0953
Å
Cell b
9.0953
Å
Cell c
8.1390
Å
α angle
77.59
°
β angle
102.41
°
γ angle
154.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb2(CeP2)3
Ca
1.00 · 8.3%
Tb
2.00 · 16.7%
Ce
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-1.4734
eV/atom
Corrected total energy
-79.2083
eV
Raw total energy
-79.2083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
12.8486
Total magnetisation
1.3929
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Tb2CeP3 CaCeP2 CeP

Computed at

2025-02-28 15:45:20

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: agm027675896).

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 agm027675896
data_agm027675896
_cell_length_a     9.09533
_cell_length_b     9.09533
_cell_length_c     8.13904
_cell_angle_alpha  77.58643
_cell_angle_beta   102.41357
_cell_angle_gamma  154.05454
_cell_volume       287.32360
_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 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.83290 0.16710 0.16600 1.00000
  Tb2 Tb 0.16710 0.83290 0.83400 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.83454 0.16546 0.66567 1.00000
  Ce3 Ce 0.16546 0.83454 0.33433 1.00000
  P1 P 0.33070 0.66930 0.41379 1.00000
  P2 P 0.66687 0.33313 0.08302 1.00000
  P3 P 0.66930 0.33070 0.58621 1.00000
  P4 P 0.00044 0.99956 0.75886 1.00000
  P5 P 0.99956 0.00044 0.24114 1.00000
  P6 P 0.33313 0.66687 0.91698 1.00000
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