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Ac3NdCo2

Alexandria ALEX

Alex-ID: agm017424979 · Space group: C2/m (#12)

Basic Information

Formula
Ac3NdCo2
Alex-ID
agm017424979
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.37
ų
Cell a
9.1587
Å
Cell b
9.1587
Å
Cell c
12.8241
Å
α angle
55.68
°
β angle
124.32
°
γ angle
154.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3NdCo2
Ac
6.00 · 50.0%
Nd
2.00 · 16.7%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.0128
eV/atom
Corrected total energy
-62.8445
eV
Raw total energy
-62.8445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.5946
Total magnetisation
1.4421
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

Ac3Co NdCo

Computed at

2025-04-15 05:28:16

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: agm017424979).

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 agm017424979
data_agm017424979
_cell_length_a     9.15871
_cell_length_b     9.15871
_cell_length_c     12.82408
_cell_angle_alpha  55.68058
_cell_angle_beta   124.31942
_cell_angle_gamma  154.90925
_cell_volume       372.37213
_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 0.84102 0.15898 0.24411 1.00000
  Ac2 Ac 0.15898 0.84102 0.75589 1.00000
  Ac3 Ac 0.58832 0.41168 0.44495 1.00000
  Ac4 Ac 0.41168 0.58832 0.55505 1.00000
  Ac5 Ac 0.41365 0.58635 0.04869 1.00000
  Ac6 Ac 0.58635 0.41365 0.95131 1.00000
  Nd1 Nd 0.16293 0.83707 0.26175 1.00000
  Nd2 Nd 0.83707 0.16293 0.73825 1.00000
  Co1 Co 0.76397 0.23603 0.45712 1.00000
  Co2 Co 0.23603 0.76397 0.54288 1.00000
  Co3 Co 0.23532 0.76468 0.04330 1.00000
  Co4 Co 0.76468 0.23532 0.95670 1.00000
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