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Ac2CuSe

Alexandria ALEX

Alex-ID: agm005755612 · Space group: Cmcm (#63)

Basic Information

Formula
Ac2CuSe
Alex-ID
agm005755612
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
245.98
ų
Cell a
4.4647
Å
Cell b
4.3602
Å
Cell c
12.8221
Å
α angle
99.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CuSe
Ac
4.00 · 50.0%
Cu
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.9415
eV/atom
Corrected total energy
-39.2666
eV
Raw total energy
-39.2666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0372
eV
DOS at Fermi level
7.6120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

AcCu2 Ac AcSe

Computed at

2023-07-11 23:52:22.717363

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: agm005755612).

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 agm005755612
data_agm005755612
_cell_length_a     4.46470
_cell_length_b     4.36023
_cell_length_c     12.82214
_cell_angle_alpha  99.78934
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.97607
_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
  Ac1 Ac 0.75000 0.68221 0.36443 1.00000
  Ac2 Ac 0.25000 0.31779 0.63557 1.00000
  Ac3 Ac 0.75000 0.93436 0.86872 1.00000
  Ac4 Ac 0.25000 0.06564 0.13128 1.00000
  Cu1 Cu 0.25000 0.46973 0.93946 1.00000
  Cu2 Cu 0.75000 0.53027 0.06054 1.00000
  Se1 Se 0.25000 0.19336 0.38673 1.00000
  Se2 Se 0.75000 0.80664 0.61327 1.00000
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