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CaTm2(PuTi)2

Alexandria ALEX

Alex-ID: agm011322845 · Space group: P-1 (#2)

Basic Information

Formula
CaTm2(PuTi)2
Alex-ID
agm011322845
Elements
4
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
169.71
ų
Cell a
3.4120
Å
Cell b
5.0049
Å
Cell c
9.9728
Å
α angle
92.73
°
β angle
88.44
°
γ angle
86.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTm2(PuTi)2
Ca
1.00 · 14.3%
Tm
2.00 · 28.6%
Pu
2.00 · 28.6%
Ti
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2589
eV/atom
Formation energy
0.2589
eV/atom
Corrected total energy
-53.5866
eV
Raw total energy
-53.5866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
10.4809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_177_spg164

Decomposition

Ca Pu Tm Ti

Computed at

2024-03-03 08:02:49.257558

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: agm011322845).

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 agm011322845
data_agm011322845
_cell_length_a     3.41195
_cell_length_b     5.00492
_cell_length_c     9.97278
_cell_angle_alpha  92.72654
_cell_angle_beta   88.44235
_cell_angle_gamma  86.48418
_cell_volume       169.71030
_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 0.50000 0.00000 1.00000
  Tm1 Tm 0.52303 0.97746 0.79872 1.00000
  Tm2 Tm 0.47697 0.02254 0.20128 1.00000
  Pu1 Pu 0.74434 0.15331 0.48814 1.00000
  Pu2 Pu 0.25566 0.84669 0.51186 1.00000
  Ti1 Ti 0.97730 0.53858 0.33954 1.00000
  Ti2 Ti 0.02270 0.46142 0.66046 1.00000
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