Navigation

HEAS Data Platform · Materials Science Database

Ac2Nd3Tm7

Alexandria ALEX

Alex-ID: agm005609258 · Space group: P2/m (#10)

Basic Information

Formula
Ac2Nd3Tm7
Alex-ID
agm005609258
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
407.06
ų
Cell a
3.5922
Å
Cell b
6.4228
Å
Cell c
18.1792
Å
α angle
76.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd3Tm7
Ac
2.00 · 16.7%
Nd
3.00 · 25.0%
Tm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
0.1296
eV/atom
Corrected total energy
-52.2793
eV
Raw total energy
-52.2793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
18.2588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

NdTm2 Nd2Tm7 Ac

Computed at

2023-06-13 13:32:24.347570

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: agm005609258).

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 agm005609258
data_agm005609258
_cell_length_a     3.59217
_cell_length_b     6.42276
_cell_length_c     18.17924
_cell_angle_alpha  76.05508
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       407.06378
_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 0.62691 0.32351 1.00000
  Ac2 Ac 0.50000 0.37309 0.67649 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.11826 0.34120 1.00000
  Nd3 Nd 0.00000 0.88174 0.65880 1.00000
  Tm1 Tm 0.50000 0.24369 0.49850 1.00000
  Tm2 Tm 0.50000 0.75631 0.50150 1.00000
  Tm3 Tm 0.00000 0.56430 0.15838 1.00000
  Tm4 Tm 0.00000 0.00000 0.00000 1.00000
  Tm5 Tm 0.00000 0.43570 0.84162 1.00000
  Tm6 Tm 0.50000 0.93255 0.83938 1.00000
  Tm7 Tm 0.50000 0.06745 0.16062 1.00000
Get direct link