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CaTm2Pu4Tl

Alexandria ALEX

Alex-ID: agm012761562 · Space group: P2/m (#10)

Basic Information

Formula
CaTm2Pu4Tl
Alex-ID
agm012761562
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
220.69
ų
Cell a
3.2473
Å
Cell b
5.9208
Å
Cell c
12.2493
Å
α angle
69.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTm2Pu4Tl
Ca
1.00 · 12.5%
Tm
2.00 · 25.0%
Pu
4.00 · 50.0%
Tl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3188
eV/atom
Formation energy
0.2040
eV/atom
Corrected total energy
-69.0069
eV
Raw total energy
-69.0069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
33.9158
Total magnetisation
-0.1149
μB

Additional Information

Prototype ID

ABC2D4_580_spg10

Decomposition

Ca2Tl Tm5Tl3 Pu Tm

Computed at

2024-06-24 11:41:28.486549

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: agm012761562).

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 agm012761562
data_agm012761562
_cell_length_a     3.24728
_cell_length_b     5.92078
_cell_length_c     12.24929
_cell_angle_alpha  69.56568
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.69054
_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 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00626 0.74357 1.00000
  Pu2 Pu 0.00000 0.99374 0.25643 1.00000
  Pu3 Pu 0.50000 0.49003 0.25684 1.00000
  Pu4 Pu 0.50000 0.50997 0.74316 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
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