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AcNd3Tm8

Alexandria ALEX

Alex-ID: agm006014190 · Space group: Immm (#71)

Basic Information

Formula
AcNd3Tm8
Alex-ID
agm006014190
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
421.19
ų
Cell a
8.7541
Å
Cell b
8.7541
Å
Cell c
8.7541
Å
α angle
98.59
°
β angle
137.67
°
γ angle
96.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNd3Tm8
Ac
1.00 · 8.3%
Nd
3.00 · 25.0%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3030
eV/atom
Formation energy
0.2998
eV/atom
Corrected total energy
-50.5995
eV
Raw total energy
-50.5995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
19.2796
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

NdTm2 Nd2Tm7 Ac

Computed at

2023-09-08 12:59:27.344414

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: agm006014190).

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 agm006014190
data_agm006014190
_cell_length_a     8.75409
_cell_length_b     8.75409
_cell_length_c     8.75409
_cell_angle_alpha  98.58953
_cell_angle_beta   137.66847
_cell_angle_gamma  96.39515
_cell_volume       421.19431
_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 0.00001 0.00000 0.00001 1.00000
  Nd1 Nd 0.50000 0.74428 0.24428 1.00000
  Nd2 Nd 0.50000 0.25572 0.75572 1.00000
  Nd3 Nd 0.00001 0.50000 0.50001 1.00000
  Tm1 Tm 0.50604 0.25842 0.24789 1.00000
  Tm2 Tm 0.49396 0.74185 0.75237 1.00000
  Tm3 Tm 0.98947 0.74158 0.24763 1.00000
  Tm4 Tm 0.01052 0.25815 0.75211 1.00000
  Tm5 Tm 0.17863 0.42953 0.25092 1.00000
  Tm6 Tm 0.82137 0.07229 0.25090 1.00000
  Tm7 Tm 0.82139 0.57047 0.74910 1.00000
  Tm8 Tm 0.17861 0.92771 0.74908 1.00000
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