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Lu2Re2C3

Alexandria ALEX

Alex-ID: agm077936054 · Space group: C2/m (#12)

Basic Information

Formula
Lu2Re2C3
Alex-ID
agm077936054
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.93
ų
Cell a
5.9905
Å
Cell b
5.9905
Å
Cell c
5.5973
Å
α angle
68.20
°
β angle
111.80
°
γ angle
148.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu2Re2C3
Lu
2.00 · 28.6%
Re
2.00 · 28.6%
C
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3819
eV/atom
Corrected total energy
-64.2835
eV
Raw total energy
-64.2835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
2.9710
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Lu5Re2C7 Re2C Lu2ReC2

Computed at

2025-01-09 01:21:34

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: agm077936054).

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 agm077936054
data_agm077936054
_cell_length_a     5.99052
_cell_length_b     5.99052
_cell_length_c     5.59726
_cell_angle_alpha  68.19869
_cell_angle_beta   111.80131
_cell_angle_gamma  148.82999
_cell_volume       95.92530
_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
  Lu1 Lu 0.38911 0.61089 0.17830 1.00000
  Lu2 Lu 0.61089 0.38911 0.82170 1.00000
  Re1 Re 0.84626 0.15374 0.67604 1.00000
  Re2 Re 0.15374 0.84626 0.32396 1.00000
  C1 C 0.75477 0.24523 0.26257 1.00000
  C2 C 0.24523 0.75477 0.73743 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
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