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AcNd2TmTe5

Alexandria ALEX

Alex-ID: agm005174155 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcNd2TmTe5
Alex-ID
agm005174155
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
368.22
ų
Cell a
5.4964
Å
Cell b
5.4964
Å
Cell c
12.1884
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNd2TmTe5
Ac
1.00 · 11.1%
Nd
2.00 · 22.2%
Tm
1.00 · 11.1%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.5379
eV/atom
Formation energy
-0.9344
eV/atom
Corrected total energy
-42.2423
eV
Raw total energy
-42.2423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
4.2059
Total magnetisation
0.1863
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

Tm3Te4 Ac2Te3 NdTe Nd5Te6

Computed at

2023-01-19 13:51:17.965055

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: agm005174155).

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 agm005174155
data_agm005174155
_cell_length_a     5.49641
_cell_length_b     5.49641
_cell_length_c     12.18839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.21782
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.35073 1.00000
  Nd2 Nd 0.50000 0.50000 0.64927 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.74244 1.00000
  Te4 Te 0.00000 0.00000 0.25756 1.00000
  Te5 Te 0.50000 0.50000 0.00000 1.00000
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