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AcNdTm

Alexandria ALEX

Alex-ID: agm005586535 · Space group: P2_1/c (#14)

Basic Information

Formula
AcNdTm
Alex-ID
agm005586535
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
437.05
ų
Cell a
6.5636
Å
Cell b
6.5426
Å
Cell c
12.1032
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNdTm
Ac
4.00 · 33.3%
Nd
4.00 · 33.3%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
0.0595
eV/atom
Corrected total energy
-52.6948
eV
Raw total energy
-52.6948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
15.2890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10826_spg14

Decomposition

NdTm2 Ac Nd

Computed at

2023-06-17 22:38:50.006824

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: agm005586535).

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 agm005586535
data_agm005586535
_cell_length_a     6.56359
_cell_length_b     6.54259
_cell_length_c     12.10320
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.76574
_cell_volume       437.04932
_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 0.84290 0.26438 0.13227 1.00000
  Ac2 Ac 0.15710 0.23562 0.86773 1.00000
  Ac3 Ac 0.34290 0.76438 0.36773 1.00000
  Ac4 Ac 0.65710 0.73562 0.63227 1.00000
  Nd1 Nd 0.48827 0.92695 0.88380 1.00000
  Nd2 Nd 0.51173 0.57305 0.11620 1.00000
  Nd3 Nd 0.98827 0.42695 0.61620 1.00000
  Nd4 Nd 0.01173 0.07305 0.38380 1.00000
  Tm1 Tm 0.15855 0.92417 0.11564 1.00000
  Tm2 Tm 0.84145 0.57583 0.88436 1.00000
  Tm3 Tm 0.65855 0.42417 0.38436 1.00000
  Tm4 Tm 0.34145 0.07583 0.61564 1.00000
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