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CaTm2PuSb4

Alexandria ALEX

Alex-ID: agm004863779 · Space group: P2/m (#10)

Basic Information

Formula
CaTm2PuSb4
Alex-ID
agm004863779
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
241.78
ų
Cell a
4.4056
Å
Cell b
7.6523
Å
Cell c
7.5943
Å
α angle
70.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTm2PuSb4
Ca
1.00 · 12.5%
Tm
2.00 · 25.0%
Pu
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.8743
eV/atom
Corrected total energy
-48.7606
eV
Raw total energy
-48.7606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
16.9467
Total magnetisation
4.6198
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ca5Sb4 Pu4Sb3 TmSb PuSb2

Computed at

2022-07-18 01:48:48.686005

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: agm004863779).

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 agm004863779
data_agm004863779
_cell_length_a     4.40561
_cell_length_b     7.65225
_cell_length_c     7.59432
_cell_angle_alpha  70.79905
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       241.78357
_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 0.49999 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 1.00000 1.00000
  Sb1 Sb 0.00000 0.75679 0.75137 1.00000
  Sb2 Sb 1.00000 0.24322 0.24863 1.00000
  Sb3 Sb 0.50000 0.75940 0.24198 1.00000
  Sb4 Sb 0.50000 0.24060 0.75802 1.00000
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