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PuTiMn3Cr8

Alexandria ALEX

Alex-ID: agm010504167 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
PuTiMn3Cr8
Alex-ID
agm010504167
Elements
4
Sites
26
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
340.74
ų
Cell a
6.5019
Å
Cell b
6.5019
Å
Cell c
12.1477
Å
α angle
85.27
°
β angle
85.27
°
γ angle
41.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTiMn3Cr8
Pu
2.00 · 7.7%
Ti
2.00 · 7.7%
Mn
6.00 · 23.1%
Cr
16.00 · 61.5%

Energy & Stability

Energy above hull
0.2245
eV/atom
Formation energy
0.1523
eV/atom
Corrected total energy
-249.4848
eV
Raw total energy
-249.4848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
34.8983
Total magnetisation
4.1960
μB

Additional Information

Prototype ID

ABC3D8_79_spg44

Decomposition

TiMn2 Pu Mn MnCr15

Computed at

2024-06-28 08:54:56.444894

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: agm010504167).

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 agm010504167
data_agm010504167
_cell_length_a     6.50187
_cell_length_b     6.50187
_cell_length_c     12.14774
_cell_angle_alpha  85.26649
_cell_angle_beta   85.26649
_cell_angle_gamma  41.76754
_cell_volume       340.73545
_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 0.49979 0.49979 0.50018 1.00000
  Pu2 Pu 0.99979 0.99979 0.00018 1.00000
  Ti1 Ti 0.68040 0.68040 0.31957 1.00000
  Ti2 Ti 0.18048 0.18048 0.81954 1.00000
  Mn1 Mn 0.31262 0.31262 0.31564 1.00000
  Mn2 Mn 0.81270 0.81270 0.81563 1.00000
  Mn3 Mn 0.18438 0.18438 0.18733 1.00000
  Mn4 Mn 0.68446 0.68446 0.68732 1.00000
  Mn5 Mn 0.83002 0.83002 0.16998 1.00000
  Mn6 Mn 0.33009 0.33009 0.66994 1.00000
  Cr1 Cr 0.61951 0.61951 0.11778 1.00000
  Cr2 Cr 0.11956 0.11956 0.61777 1.00000
  Cr3 Cr 0.88208 0.88208 0.38054 1.00000
  Cr4 Cr 0.38214 0.38214 0.88052 1.00000
  Cr5 Cr 0.08882 0.08882 0.41119 1.00000
  Cr6 Cr 0.58888 0.58888 0.91115 1.00000
  Cr7 Cr 0.40083 0.40083 0.09918 1.00000
  Cr8 Cr 0.90089 0.90089 0.59916 1.00000
  Cr9 Cr 0.24831 0.74747 0.24732 1.00000
  Cr10 Cr 0.74838 0.24755 0.74729 1.00000
  Cr11 Cr 0.74747 0.24831 0.24732 1.00000
  Cr12 Cr 0.24755 0.74838 0.74729 1.00000
  Cr13 Cr 0.00239 0.50306 0.50204 1.00000
  Cr14 Cr 0.50239 0.00307 0.00204 1.00000
  Cr15 Cr 0.50306 0.00239 0.50204 1.00000
  Cr16 Cr 0.00307 0.50239 0.00204 1.00000
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