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NdErTi2(Al8Co3)2

Alexandria ALEX

Alex-ID: agm010573604 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NdErTi2(Al8Co3)2
Alex-ID
agm010573604
Elements
5
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
414.89
ų
Cell a
4.9457
Å
Cell b
6.6961
Å
Cell c
12.8245
Å
α angle
86.85
°
β angle
87.83
°
γ angle
78.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErTi2(Al8Co3)2
Nd
1.00 · 3.8%
Er
1.00 · 3.8%
Ti
2.00 · 7.7%
Al
16.00 · 61.5%
Co
6.00 · 23.1%

Energy & Stability

Energy above hull
0.2093
eV/atom
Formation energy
-0.3186
eV/atom
Corrected total energy
-136.0794
eV
Raw total energy
-136.0794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
15.0702
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6E16_4_spg1

Decomposition

NdAl4Co Er2(Al3Co)3 TiAl2 AlCo

Computed at

2024-05-28 06:44:48.240878

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: agm010573604).

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 agm010573604
data_agm010573604
_cell_length_a     4.94573
_cell_length_b     6.69612
_cell_length_c     12.82446
_cell_angle_alpha  86.85348
_cell_angle_beta   87.83056
_cell_angle_gamma  78.15937
_cell_volume       414.89278
_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 0.22398 0.02580 0.50137 1.00000
  Er1 Er 0.06719 0.91359 0.98088 1.00000
  Ti1 Ti 0.39843 0.38756 0.22923 1.00000
  Ti2 Ti 0.90634 0.39093 0.82941 1.00000
  Al1 Al 0.50950 0.05504 0.09598 1.00000
  Al2 Al 0.86573 0.37092 0.61883 1.00000
  Al3 Al 0.08531 0.68754 0.34342 1.00000
  Al4 Al 0.64008 0.78332 0.84932 1.00000
  Al5 Al 0.85712 0.36238 0.35873 1.00000
  Al6 Al 0.47698 0.18988 0.87729 1.00000
  Al7 Al 0.81124 0.63828 0.18049 1.00000
  Al8 Al 0.06479 0.67873 0.69563 1.00000
  Al9 Al 0.20725 0.01969 0.26159 1.00000
  Al10 Al 0.69028 0.02489 0.66114 1.00000
  Al11 Al 0.69594 0.02588 0.32062 1.00000
  Al12 Al 0.19508 0.02285 0.74439 1.00000
  Al13 Al 0.36138 0.52433 0.51558 1.00000
  Al14 Al 0.12123 0.42217 0.02814 1.00000
  Al15 Al 0.77402 0.73805 0.51034 1.00000
  Al16 Al 0.58871 0.51174 0.01618 1.00000
  Co1 Co 0.55942 0.69661 0.34776 1.00000
  Co2 Co 0.31464 0.55249 0.85843 1.00000
  Co3 Co 0.86636 0.23658 0.15207 1.00000
  Co4 Co 0.36461 0.33990 0.68808 1.00000
  Co5 Co 0.29741 0.71886 0.15519 1.00000
  Co6 Co 0.55699 0.68198 0.67991 1.00000
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