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Ac2Nd12Er5

Alexandria ALEX

Alex-ID: agm005686708 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Nd12Er5
Alex-ID
agm005686708
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
668.53
ų
Cell a
11.7508
Å
Cell b
8.8763
Å
Cell c
9.6020
Å
α angle
70.06
°
β angle
90.00
°
γ angle
131.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd12Er5
Ac
2.00 · 10.5%
Nd
12.00 · 63.2%
Er
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
0.1193
eV/atom
Corrected total energy
-86.0338
eV
Raw total energy
-86.0338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6826
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_218_spg12

Decomposition

NdEr2 Ac3NdEr2 Nd

Computed at

2023-06-26 03:18:48.315545

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: agm005686708).

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 agm005686708
data_agm005686708
_cell_length_a     11.75075
_cell_length_b     8.87628
_cell_length_c     9.60203
_cell_angle_alpha  70.06144
_cell_angle_beta   90.00046
_cell_angle_gamma  131.44632
_cell_volume       668.53193
_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 0.73358 1.00000 1.00000 1.00000
  Ac2 Ac 0.26642 0.00000 0.00000 1.00000
  Nd1 Nd 0.12638 0.25277 0.05805 1.00000
  Nd2 Nd 0.05339 0.62188 0.79913 1.00000
  Nd3 Nd 0.56849 0.62188 0.79913 1.00000
  Nd4 Nd 0.17370 0.77896 0.42562 1.00000
  Nd5 Nd 0.60526 0.77896 0.42562 1.00000
  Nd6 Nd 0.42276 0.84552 0.77691 1.00000
  Nd7 Nd 0.57724 0.15448 0.22309 1.00000
  Nd8 Nd 0.82630 0.22104 0.57438 1.00000
  Nd9 Nd 0.39474 0.22104 0.57438 1.00000
  Nd10 Nd 0.94661 0.37812 0.20087 1.00000
  Nd11 Nd 0.43151 0.37812 0.20087 1.00000
  Nd12 Nd 0.87362 0.74723 0.94195 1.00000
  Er1 Er 0.18934 0.37868 0.66840 1.00000
  Er2 Er 0.30523 0.61047 0.24421 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.69477 0.38953 0.75579 1.00000
  Er5 Er 0.81066 0.62132 0.33160 1.00000
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