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Nd2TmAg2

Alexandria ALEX

Alex-ID: agm003399397 · Space group: Immm (#71)

Basic Information

Formula
Nd2TmAg2
Alex-ID
agm003399397
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
141.08
ų
Cell a
4.0277
Å
Cell b
6.4076
Å
Cell c
6.4076
Å
α angle
67.10
°
β angle
71.68
°
γ angle
71.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2TmAg2
Nd
2.00 · 40.0%
Tm
1.00 · 20.0%
Ag
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-0.1338
eV/atom
Corrected total energy
-20.3878
eV
Raw total energy
-20.3878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4398
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2_1206_spg71

Decomposition

NdTmAg2 Nd

Computed at

2022-02-09 15:47:26.022248

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: agm003399397).

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 agm003399397
data_agm003399397
_cell_length_a     4.02769
_cell_length_b     6.40761
_cell_length_c     6.40761
_cell_angle_alpha  67.09871
_cell_angle_beta   71.68207
_cell_angle_gamma  71.68207
_cell_volume       141.08496
_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 0.20587 0.29413 0.29413 1.00000
  Nd2 Nd 0.79413 0.70587 0.70587 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.29617 0.70383 1.00000
  Ag2 Ag 0.50000 0.70383 0.29617 1.00000
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