Pu14(ZrMn2)3

Alexandria ALEX

Alex-ID: agm008447487 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Pu14(ZrMn2)3

Alex-ID

agm008447487

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

437.97

Å³

Cell a

8.3487

Cell b

7.8006

Cell c

8.5279

α angle

110.25

β angle

113.76

γ angle

101.56

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pu14(ZrMn2)3

14.00 · 60.9%

3.00 · 13.0%

6.00 · 26.1%

Energy & Stability

Energy above hull

0.2376

eV/atom

Formation energy

0.1674

eV/atom

Corrected total energy

-277.4580

Raw total energy

-277.4580

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

52.6295

Total magnetisation

18.2738

μB

Additional Information

Prototype ID

A3B6C14_47_spg1

Decomposition

ZrMn2 Pu

Computed at

2024-03-18 07:57:06.805197

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: agm008447487).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008447487
data_agm008447487
_cell_length_a     8.34866
_cell_length_b     7.80065
_cell_length_c     8.52795
_cell_angle_alpha  110.24601
_cell_angle_beta   113.76133
_cell_angle_gamma  101.55800
_cell_volume       437.97078
_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
  Pu1 Pu 0.61764 0.88250 0.39157 1.00000
  Pu2 Pu 0.33959 0.92150 0.15620 1.00000
  Pu3 Pu 0.81740 0.91309 0.23392 1.00000
  Pu4 Pu 0.81194 0.24262 0.61284 1.00000
  Pu5 Pu 0.35374 0.35083 0.16831 1.00000
  Pu6 Pu 0.93342 0.47459 0.19929 1.00000
  Pu7 Pu 0.15880 0.52265 0.03474 1.00000
  Pu8 Pu 0.70020 0.19783 0.17122 1.00000
  Pu9 Pu 0.22779 0.17693 0.68470 1.00000
  Pu10 Pu 0.16944 0.33797 0.32617 1.00000
  Pu11 Pu 0.66022 0.36236 0.86588 1.00000
  Pu12 Pu 0.42903 0.86479 0.56927 1.00000
  Pu13 Pu 0.34969 0.06290 0.94295 1.00000
  Pu14 Pu 0.00873 0.73177 0.52096 1.00000
  Zr1 Zr 0.91537 0.01022 0.88248 1.00000
  Zr2 Zr 0.64710 0.57140 0.54954 1.00000
  Zr3 Zr 0.43844 0.65506 0.82407 1.00000
  Mn1 Mn 0.05207 0.70042 0.77786 1.00000
  Mn2 Mn 0.11211 0.89983 0.29194 1.00000
  Mn3 Mn 0.85528 0.67957 0.93317 1.00000
  Mn4 Mn 0.45286 0.19393 0.48307 1.00000
  Mn5 Mn 0.56785 0.52537 0.13372 1.00000
  Mn6 Mn 0.04796 0.37892 0.57947 1.00000

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