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AcNd(HoTm2)2

Alexandria ALEX

Alex-ID: agm004866474 · Space group: Imma (#74)

Basic Information

Formula
AcNd(HoTm2)2
Alex-ID
agm004866474
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
546.04
ų
Cell a
9.5875
Å
Cell b
9.5875
Å
Cell c
11.8615
Å
α angle
128.21
°
β angle
128.21
°
γ angle
88.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNd(HoTm2)2
Ac
2.00 · 12.5%
Nd
2.00 · 12.5%
Ho
4.00 · 25.0%
Tm
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4615
eV/atom
Formation energy
0.4549
eV/atom
Corrected total energy
-64.5701
eV
Raw total energy
-64.5701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
38.0896
Total magnetisation
1.5172
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

NdHo2 HoTm5 Ac Nd

Computed at

2023-02-07 21:25:36.200485

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: agm004866474).

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 agm004866474
data_agm004866474
_cell_length_a     9.58754
_cell_length_b     9.58754
_cell_length_c     11.86150
_cell_angle_alpha  128.21414
_cell_angle_beta   128.21418
_cell_angle_gamma  88.75610
_cell_volume       546.03661
_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 0.00000 0.50000 0.00001 1.00000
  Ac2 Ac 1.00000 0.50000 0.49999 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.99999 0.00000 1.00000 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.26720 0.75876 0.01304 1.00000
  Tm2 Tm 0.74123 0.23280 0.48696 1.00000
  Tm3 Tm 0.25876 0.76719 0.51304 1.00000
  Tm4 Tm 0.73281 0.24124 0.98696 1.00000
  Tm5 Tm 0.74072 0.76000 0.00503 1.00000
  Tm6 Tm 0.74000 0.75928 0.49497 1.00000
  Tm7 Tm 0.26000 0.24073 0.50503 1.00000
  Tm8 Tm 0.25927 0.24000 0.99497 1.00000
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