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PrNd3(TmTe3)2

Alexandria ALEX

Alex-ID: agm004616396 · Space group: C2/m (#12)

Basic Information

Formula
PrNd3(TmTe3)2
Alex-ID
agm004616396
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.65
ų
Cell a
4.3840
Å
Cell b
8.9877
Å
Cell c
9.9482
Å
α angle
103.24
°
β angle
102.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd3(TmTe3)2
Pr
1.00 · 8.3%
Nd
3.00 · 25.0%
Tm
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-1.3442
eV/atom
Corrected total energy
-63.0242
eV
Raw total energy
-63.0242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
6.7927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

NdTmTe2 PrTmTe2 NdTe

Computed at

2022-06-30 13:16:06.774928

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: agm004616396).

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 agm004616396
data_agm004616396
_cell_length_a     4.38402
_cell_length_b     8.98767
_cell_length_c     9.94820
_cell_angle_alpha  103.24162
_cell_angle_beta   102.72914
_cell_angle_gamma  90.00000
_cell_volume       371.65412
_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
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.84162 0.16782 0.68324 1.00000
  Nd3 Nd 0.15838 0.83218 0.31676 1.00000
  Tm1 Tm 0.83533 0.66992 0.67066 1.00000
  Tm2 Tm 0.16467 0.33008 0.32934 1.00000
  Te1 Te 0.32864 0.90270 0.65729 1.00000
  Te2 Te 0.67154 0.57504 0.34308 1.00000
  Te3 Te 0.67136 0.09730 0.34271 1.00000
  Te4 Te 0.00722 0.25551 0.01444 1.00000
  Te5 Te 0.99278 0.74449 0.98556 1.00000
  Te6 Te 0.32846 0.42496 0.65692 1.00000
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