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Er4Pu4Ti3

Alexandria ALEX

Alex-ID: agm009634862 · Space group: C2/m (#12)

Basic Information

Formula
Er4Pu4Ti3
Alex-ID
agm009634862
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.15
ų
Cell a
4.8924
Å
Cell b
5.6436
Å
Cell c
10.8520
Å
α angle
108.93
°
β angle
103.03
°
γ angle
64.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Pu4Ti3
Er
4.00 · 36.4%
Pu
4.00 · 36.4%
Ti
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
0.1060
eV/atom
Corrected total energy
-98.0981
eV
Raw total energy
-98.0981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
19.7993
Total magnetisation
1.8327
μB

Additional Information

Prototype ID

A3B4C4_593_spg12

Decomposition

Er Pu Ti

Computed at

2024-04-20 10:51:55.680534

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: agm009634862).

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 agm009634862
data_agm009634862
_cell_length_a     4.89242
_cell_length_b     5.64358
_cell_length_c     10.85199
_cell_angle_alpha  108.93471
_cell_angle_beta   103.03131
_cell_angle_gamma  64.31517
_cell_volume       254.14630
_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 0.14453 0.66627 0.45538 1.00000
  Er2 Er 0.41194 0.98636 0.31047 1.00000
  Er3 Er 0.58806 0.01364 0.68953 1.00000
  Er4 Er 0.85547 0.33373 0.54462 1.00000
  Pu1 Pu 0.19978 0.10871 0.00826 1.00000
  Pu2 Pu 0.80022 0.89129 0.99174 1.00000
  Pu3 Pu 0.02710 0.60124 0.15562 1.00000
  Pu4 Pu 0.97290 0.39876 0.84438 1.00000
  Ti1 Ti 0.70671 0.32838 0.24196 1.00000
  Ti2 Ti 0.29329 0.67162 0.75804 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
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