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Ac2Nd7Tm3

Alexandria ALEX

Alex-ID: agm005609268 · Space group: P2/m (#10)

Basic Information

Formula
Ac2Nd7Tm3
Alex-ID
agm005609268
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
427.15
ų
Cell a
3.6445
Å
Cell b
6.5292
Å
Cell c
18.5447
Å
α angle
104.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd7Tm3
Ac
2.00 · 16.7%
Nd
7.00 · 58.3%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0919
eV/atom
Formation energy
0.0906
eV/atom
Corrected total energy
-53.9508
eV
Raw total energy
-53.9508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
18.1076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

NdTm2 Ac Nd

Computed at

2023-06-13 13:50:51.251383

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: agm005609268).

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 agm005609268
data_agm005609268
_cell_length_a     3.64454
_cell_length_b     6.52915
_cell_length_c     18.54472
_cell_angle_alpha  104.53907
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.15367
_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 0.50000 0.39046 0.32766 1.00000
  Ac2 Ac 0.50000 0.60954 0.67234 1.00000
  Nd1 Nd 0.50000 0.23441 0.49648 1.00000
  Nd2 Nd 0.50000 0.76559 0.50352 1.00000
  Nd3 Nd 0.00000 0.44120 0.15930 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Nd5 Nd 0.00000 0.55880 0.84070 1.00000
  Nd6 Nd 0.50000 0.06507 0.83336 1.00000
  Nd7 Nd 0.50000 0.93493 0.16664 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.89118 0.34060 1.00000
  Tm3 Tm 0.00000 0.10882 0.65940 1.00000
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