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Ac4Nd3Te8

Alexandria ALEX

Alex-ID: agm005702498 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Nd3Te8
Alex-ID
agm005702498
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
557.09
ų
Cell a
9.2910
Å
Cell b
9.2357
Å
Cell c
9.2357
Å
α angle
90.03
°
β angle
120.19
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Nd3Te8
Ac
4.00 · 26.7%
Nd
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-1.4783
eV/atom
Corrected total energy
-78.0593
eV
Raw total energy
-78.0593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_84_spg12

Decomposition

Ac2Te3 NdTe AcTe

Computed at

2023-06-29 19:12:09.473272

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: agm005702498).

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 agm005702498
data_agm005702498
_cell_length_a     9.29097
_cell_length_b     9.23569
_cell_length_c     9.23566
_cell_angle_alpha  90.02602
_cell_angle_beta   120.18567
_cell_angle_gamma  120.18578
_cell_volume       557.09043
_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 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.51618 0.26271 0.26271 1.00000
  Te2 Te 0.00000 0.74174 0.25826 1.00000
  Te3 Te 0.01000 0.26335 0.26335 1.00000
  Te4 Te 0.50000 0.74527 0.25473 1.00000
  Te5 Te 0.50000 0.25473 0.74527 1.00000
  Te6 Te 0.99000 0.73665 0.73665 1.00000
  Te7 Te 1.00000 0.25826 0.74174 1.00000
  Te8 Te 0.48382 0.73729 0.73729 1.00000
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