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Nd3Tm6Tl

Alexandria ALEX

Alex-ID: agm005996317 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Nd3Tm6Tl
Alex-ID
agm005996317
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
623.31
ų
Cell a
3.4937
Å
Cell b
12.7865
Å
Cell c
14.2099
Å
α angle
100.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Tm6Tl
Nd
6.00 · 30.0%
Tm
12.00 · 60.0%
Tl
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
0.0297
eV/atom
Corrected total energy
-86.4310
eV
Raw total energy
-86.4310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
26.6694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_705_spg11

Decomposition

NdTm15 Nd2Tm7 Nd5Tl3

Computed at

2023-09-18 13:51:17

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: agm005996317).

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 agm005996317
data_agm005996317
_cell_length_a     3.49369
_cell_length_b     12.78650
_cell_length_c     14.20994
_cell_angle_alpha  100.91393
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       623.30661
_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 0.75000 0.42206 0.90228 1.00000
  Nd2 Nd 0.25000 0.57794 0.09772 1.00000
  Nd3 Nd 0.75000 0.63276 0.50682 1.00000
  Nd4 Nd 0.25000 0.36724 0.49318 1.00000
  Nd5 Nd 0.75000 0.07579 0.10068 1.00000
  Nd6 Nd 0.25000 0.92421 0.89932 1.00000
  Tm1 Tm 0.75000 0.48948 0.69017 1.00000
  Tm2 Tm 0.25000 0.51052 0.30983 1.00000
  Tm3 Tm 0.75000 0.80887 0.07885 1.00000
  Tm4 Tm 0.25000 0.19113 0.92115 1.00000
  Tm5 Tm 0.75000 0.34245 0.11940 1.00000
  Tm6 Tm 0.25000 0.65755 0.88060 1.00000
  Tm7 Tm 0.75000 0.75315 0.31127 1.00000
  Tm8 Tm 0.25000 0.24685 0.68873 1.00000
  Tm9 Tm 0.75000 0.11110 0.46372 1.00000
  Tm10 Tm 0.25000 0.88890 0.53628 1.00000
  Tm11 Tm 0.75000 0.77580 0.71600 1.00000
  Tm12 Tm 0.25000 0.22420 0.28400 1.00000
  Tl1 Tl 0.75000 0.03667 0.72014 1.00000
  Tl2 Tl 0.25000 0.96333 0.27986 1.00000
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