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TmPu2HfAs4

Alexandria ALEX

Alex-ID: agm004838329 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
TmPu2HfAs4
Alex-ID
agm004838329
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
185.91
ų
Cell a
4.0346
Å
Cell b
7.0098
Å
Cell c
6.9699
Å
α angle
109.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPu2HfAs4
Tm
1.00 · 12.5%
Pu
2.00 · 25.0%
Hf
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.1634
eV/atom
Corrected total energy
-70.9938
eV
Raw total energy
-70.9938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
20.6505
Total magnetisation
10.4294
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

TmPu5As6 PuHfAs2 TmAs

Computed at

2022-07-13 08:07:58.215540

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: agm004838329).

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 agm004838329
data_agm004838329
_cell_length_a     4.03460
_cell_length_b     7.00976
_cell_length_c     6.96992
_cell_angle_alpha  109.41631
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.90988
_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 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.23755 0.23600 1.00000
  As2 As 0.50000 0.76245 0.76400 1.00000
  As3 As 0.00000 0.24462 0.75903 1.00000
  As4 As 0.00000 0.75538 0.24097 1.00000
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