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Nd3Er2TmAs6

Alexandria ALEX

Alex-ID: agm004648570 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Er2TmAs6
Alex-ID
agm004648570
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.87
ų
Cell a
7.2354
Å
Cell b
7.2354
Å
Cell c
7.2252
Å
α angle
99.60
°
β angle
99.60
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Er2TmAs6
Nd
3.00 · 25.0%
Er
2.00 · 16.7%
Tm
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.5030
eV/atom
Corrected total energy
-73.8481
eV
Raw total energy
-73.8481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3939
eV
DOS at Fermi level
1.8572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

ErTmAs2 Er3TmAs4 NdAs

Computed at

2022-07-01 15:08:57.348123

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: agm004648570).

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 agm004648570
data_agm004648570
_cell_length_a     7.23542
_cell_length_b     7.23542
_cell_length_c     7.22518
_cell_angle_alpha  99.59751
_cell_angle_beta   99.59751
_cell_angle_gamma  119.98783
_cell_volume       308.86867
_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 0.16686 0.83314 0.50000 1.00000
  Nd2 Nd 0.83314 0.16686 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33341 0.66659 0.00000 1.00000
  Er2 Er 0.66659 0.33341 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  As1 As 0.92074 0.58804 0.76213 1.00000
  As2 As 0.74671 0.74671 0.23809 1.00000
  As3 As 0.07926 0.41196 0.23787 1.00000
  As4 As 0.58804 0.92074 0.76213 1.00000
  As5 As 0.25329 0.25329 0.76191 1.00000
  As6 As 0.41196 0.07926 0.23787 1.00000
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