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NdMgAgTe3

Alexandria ALEX

Alex-ID: agm005035666 · Space group: P2_1/m (#11)

Basic Information

Formula
NdMgAgTe3
Alex-ID
agm005035666
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
344.80
ų
Cell a
4.2953
Å
Cell b
8.5175
Å
Cell c
9.6704
Å
α angle
102.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMgAgTe3
Nd
2.00 · 16.7%
Mg
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-0.8939
eV/atom
Corrected total energy
-48.0134
eV
Raw total energy
-48.0134
eV

Electronic Structure

Indirect band gap
0.4561
eV
Direct band gap
0.5730
eV
DOS at Fermi level
-0.0344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Nd8Te15 Nd(AgTe)3 Ag MgTe

Computed at

2022-07-06 02:42:53.565697

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: agm005035666).

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 agm005035666
data_agm005035666
_cell_length_a     4.29527
_cell_length_b     8.51746
_cell_length_c     9.67045
_cell_angle_alpha  102.94504
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.79943
_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 0.25000 0.18952 0.24860 1.00000
  Nd2 Nd 0.75000 0.81048 0.75140 1.00000
  Mg1 Mg 0.25000 0.66542 0.16299 1.00000
  Mg2 Mg 0.75000 0.33458 0.83701 1.00000
  Ag1 Ag 0.25000 0.08325 0.58264 1.00000
  Ag2 Ag 0.75000 0.91675 0.41736 1.00000
  Te1 Te 0.75000 0.90813 0.12498 1.00000
  Te2 Te 0.25000 0.09187 0.87502 1.00000
  Te3 Te 0.25000 0.72404 0.48735 1.00000
  Te4 Te 0.75000 0.27596 0.51265 1.00000
  Te5 Te 0.75000 0.41991 0.14604 1.00000
  Te6 Te 0.25000 0.58009 0.85396 1.00000
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