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Er6PuMn8

Alexandria ALEX

Alex-ID: agm072909403 · Space group: R-3 (#148)

Basic Information

Formula
Er6PuMn8
Alex-ID
agm072909403
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
308.71
ų
Cell a
7.1962
Å
Cell b
7.1950
Å
Cell c
7.1968
Å
α angle
68.10
°
β angle
68.09
°
γ angle
68.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6PuMn8
Er
6.00 · 40.0%
Pu
1.00 · 6.7%
Mn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2648
eV/atom
Formation energy
0.2369
eV/atom
Corrected total energy
-111.5114
eV
Raw total energy
-111.5114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
19.9119
Total magnetisation
2.7900
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Er2PuMn2 Er Er2Mn17

Computed at

2024-10-11 11:33:09.780854

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: agm072909403).

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 agm072909403
data_agm072909403
_cell_length_a     7.19618
_cell_length_b     7.19498
_cell_length_c     7.19679
_cell_angle_alpha  68.10067
_cell_angle_beta   68.09450
_cell_angle_gamma  68.09933
_cell_volume       308.71127
_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
  Er1 Er 0.10097 0.84598 0.33969 1.00000
  Er2 Er 0.84592 0.33972 0.10091 1.00000
  Er3 Er 0.33974 0.10092 0.84593 1.00000
  Er4 Er 0.89903 0.15402 0.66031 1.00000
  Er5 Er 0.15408 0.66028 0.89909 1.00000
  Er6 Er 0.66026 0.89908 0.15407 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.30098 0.30099 0.30107 1.00000
  Mn2 Mn 0.69902 0.69901 0.69893 1.00000
  Mn3 Mn 0.06992 0.46731 0.64402 1.00000
  Mn4 Mn 0.46733 0.64406 0.06979 1.00000
  Mn5 Mn 0.64405 0.06984 0.46730 1.00000
  Mn6 Mn 0.93008 0.53269 0.35598 1.00000
  Mn7 Mn 0.53267 0.35594 0.93021 1.00000
  Mn8 Mn 0.35595 0.93016 0.53270 1.00000
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