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Tm2PuSc4

Alexandria ALEX

Alex-ID: agm005963973 · Space group: Cmmm (#65)

Basic Information

Formula
Tm2PuSc4
Alex-ID
agm005963973
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
185.05
ų
Cell a
3.2946
Å
Cell b
3.2879
Å
Cell c
17.1616
Å
α angle
90.00
°
β angle
95.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2PuSc4
Tm
2.00 · 28.6%
Pu
1.00 · 14.3%
Sc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1259
eV/atom
Formation energy
0.1259
eV/atom
Corrected total energy
-47.7197
eV
Raw total energy
-47.7197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.9705
Total magnetisation
6.1489
μB

Additional Information

Prototype ID

AB2C4_916_spg65

Decomposition

Tm Pu Sc

Computed at

2023-10-15 18:57:32

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: agm005963973).

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 agm005963973
data_agm005963973
_cell_length_a     3.29464
_cell_length_b     3.28795
_cell_length_c     17.16158
_cell_angle_alpha  90.00000
_cell_angle_beta   95.50823
_cell_angle_gamma  90.00000
_cell_volume       185.04603
_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
  Tm1 Tm 0.79431 0.50000 0.58862 1.00000
  Tm2 Tm 0.20569 0.50000 0.41138 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.93205 0.50000 0.86409 1.00000
  Sc2 Sc 0.63603 0.00000 0.27206 1.00000
  Sc3 Sc 0.06795 0.50000 0.13591 1.00000
  Sc4 Sc 0.36397 0.00000 0.72794 1.00000
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