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NdTm6Tl

Alexandria ALEX

Alex-ID: agm005770119 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
NdTm6Tl
Alex-ID
agm005770119
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
238.46
ų
Cell a
5.2625
Å
Cell b
6.8194
Å
Cell c
6.8194
Å
α angle
102.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm6Tl
Nd
1.00 · 12.5%
Tm
6.00 · 75.0%
Tl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-0.0076
eV/atom
Corrected total energy
-34.0281
eV
Raw total energy
-34.0281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
10.9692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_43_spg65

Decomposition

NdTm15 Nd2Tm3Tl4 Nd5Tl3

Computed at

2023-07-25 00:12:04.283200

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: agm005770119).

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 agm005770119
data_agm005770119
_cell_length_a     5.26247
_cell_length_b     6.81936
_cell_length_c     6.81936
_cell_angle_alpha  102.99267
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.45894
_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 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.71802 0.28198 1.00000
  Tm2 Tm 0.00000 0.28198 0.71802 1.00000
  Tm3 Tm 0.00000 0.78490 0.78490 1.00000
  Tm4 Tm 0.00000 0.21510 0.21510 1.00000
  Tm5 Tm 0.50000 0.50000 0.00000 1.00000
  Tm6 Tm 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
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