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Nd6Er3Tl

Alexandria ALEX

Alex-ID: agm003577005 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Nd6Er3Tl
Alex-ID
agm003577005
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
656.52
ų
Cell a
6.4780
Å
Cell b
11.3861
Å
Cell c
11.3861
Å
α angle
128.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Er3Tl
Nd
12.00 · 60.0%
Er
6.00 · 30.0%
Tl
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
0.0281
eV/atom
Corrected total energy
-88.8161
eV
Raw total energy
-88.8161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.4036
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB3C6_276_spg36

Decomposition

NdEr2 Nd5Tl3 Nd

Computed at

2022-03-30 02:18:51.679540

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: agm003577005).

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 agm003577005
data_agm003577005
_cell_length_a     6.47796
_cell_length_b     11.38608
_cell_length_c     11.38608
_cell_angle_alpha  128.58036
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       656.51775
_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 0.05641 0.73579 0.62683 1.00000
  Nd2 Nd 0.55641 0.62683 0.73579 1.00000
  Nd3 Nd 0.34024 0.47088 0.90399 1.00000
  Nd4 Nd 0.84024 0.90399 0.47088 1.00000
  Nd5 Nd 0.30693 0.98009 0.01991 1.00000
  Nd6 Nd 0.77923 0.28513 0.71487 1.00000
  Nd7 Nd 0.27923 0.71487 0.28513 1.00000
  Nd8 Nd 0.80693 0.01991 0.98009 1.00000
  Nd9 Nd 0.34024 0.09602 0.52912 1.00000
  Nd10 Nd 0.84024 0.52912 0.09602 1.00000
  Nd11 Nd 0.05641 0.37317 0.26421 1.00000
  Nd12 Nd 0.55641 0.26421 0.37317 1.00000
  Er1 Er 0.47886 0.95550 0.70337 1.00000
  Er2 Er 0.97886 0.70337 0.95550 1.00000
  Er3 Er 0.08420 0.41095 0.58905 1.00000
  Er4 Er 0.58420 0.58905 0.41095 1.00000
  Er5 Er 0.97886 0.04450 0.29663 1.00000
  Er6 Er 0.47886 0.29663 0.04450 1.00000
  Tl1 Tl 0.06397 0.15420 0.84580 1.00000
  Tl2 Tl 0.56397 0.84580 0.15420 1.00000
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