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Ac6Nd2Y5

Alexandria ALEX

Alex-ID: agm005650366 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ac6Nd2Y5
Alex-ID
agm005650366
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,023.19
ų
Cell a
3.7667
Å
Cell b
11.4886
Å
Cell c
23.6446
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Nd2Y5
Ac
12.00 · 46.2%
Nd
4.00 · 15.4%
Y
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1755
eV/atom
Formation energy
0.1709
eV/atom
Corrected total energy
-128.5785
eV
Raw total energy
-128.5785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
42.0954
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B5C6_76_spg55

Decomposition

Nd2Y7 NdY2 Ac

Computed at

2023-06-21 02:07:07.852246

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: agm005650366).

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 agm005650366
data_agm005650366
_cell_length_a     3.76666
_cell_length_b     11.48862
_cell_length_c     23.64455
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1023.18676
_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 0.00000 0.14555 0.38614 1.00000
  Ac2 Ac 0.00000 0.85445 0.61386 1.00000
  Ac3 Ac 0.00000 0.64555 0.11386 1.00000
  Ac4 Ac 0.00000 0.35445 0.88614 1.00000
  Ac5 Ac 0.50000 0.33605 0.13230 1.00000
  Ac6 Ac 0.50000 0.66395 0.86770 1.00000
  Ac7 Ac 0.50000 0.83605 0.36770 1.00000
  Ac8 Ac 0.50000 0.16395 0.63230 1.00000
  Ac9 Ac 0.00000 0.52684 0.38912 1.00000
  Ac10 Ac 0.00000 0.47316 0.61088 1.00000
  Ac11 Ac 0.00000 0.02684 0.11088 1.00000
  Ac12 Ac 0.00000 0.97316 0.88912 1.00000
  Nd1 Nd 0.00000 0.33954 0.27095 1.00000
  Nd2 Nd 0.00000 0.66046 0.72905 1.00000
  Nd3 Nd 0.00000 0.83954 0.22905 1.00000
  Nd4 Nd 0.00000 0.16046 0.77095 1.00000
  Y1 Y 0.50000 0.33407 0.49357 1.00000
  Y2 Y 0.50000 0.66593 0.50643 1.00000
  Y3 Y 0.50000 0.83407 0.00643 1.00000
  Y4 Y 0.50000 0.16593 0.99357 1.00000
  Y5 Y 0.50000 0.58985 0.25083 1.00000
  Y6 Y 0.50000 0.41015 0.74917 1.00000
  Y7 Y 0.50000 0.08985 0.24917 1.00000
  Y8 Y 0.50000 0.91015 0.75083 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.50000 0.00000 0.50000 1.00000
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