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Nd(TmTe2)2

Alexandria ALEX

Alex-ID: agm014808656 · Space group: Imma (#74)

Basic Information

Formula
Nd(TmTe2)2
Alex-ID
agm014808656
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
471.02
ų
Cell a
8.7135
Å
Cell b
8.7135
Å
Cell c
8.7135
Å
α angle
120.08
°
β angle
118.99
°
γ angle
90.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(TmTe2)2
Nd
2.00 · 14.3%
Tm
4.00 · 28.6%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.3947
eV/atom
Corrected total energy
-72.0899
eV
Raw total energy
-72.0899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2596_spg46

Decomposition

Nd5Te6 Tm3Te4 Tm2Te3

Computed at

2025-01-07 04:10:58

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: agm014808656).

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 agm014808656
data_agm014808656
_cell_length_a     8.71353
_cell_length_b     8.71353
_cell_length_c     8.71353
_cell_angle_alpha  120.07612
_cell_angle_beta   118.98714
_cell_angle_gamma  90.81572
_cell_volume       471.01592
_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
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Tm4 Tm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75461 0.24514 0.99053 1.00000
  Te2 Te 0.24539 0.23592 0.49053 1.00000
  Te3 Te 0.75461 0.76408 0.50947 1.00000
  Te4 Te 0.24539 0.75486 0.00947 1.00000
  Te5 Te 0.24958 0.24517 0.00441 1.00000
  Te6 Te 0.25924 0.75483 0.50441 1.00000
  Te7 Te 0.74076 0.24517 0.49559 1.00000
  Te8 Te 0.75042 0.75483 0.99559 1.00000
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