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Na(Tm2Ag)4

Alexandria ALEX

Alex-ID: agm097809063 · Space group: Pm (#6)

Basic Information

Formula
Na(Tm2Ag)4
Alex-ID
agm097809063
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
346.94
ų
Cell a
3.6131
Å
Cell b
10.3733
Å
Cell c
10.6987
Å
α angle
59.91
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Tm2Ag)4
Na
1.00 · 7.7%
Tm
8.00 · 61.5%
Ag
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-0.0923
eV/atom
Corrected total energy
-49.6959
eV
Raw total energy
-49.6959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
14.8476
Total magnetisation
0.2908
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

TmAg Na Tm

Computed at

2025-06-22 05:54:40

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: agm097809063).

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 agm097809063
data_agm097809063
_cell_length_a     3.61308
_cell_length_b     10.37333
_cell_length_c     10.69872
_cell_angle_alpha  59.90930
_cell_angle_beta   89.98907
_cell_angle_gamma  90.00198
_cell_volume       346.94471
_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
  Na1 Na 0.80849 0.08813 0.97661 1.00000
  Tm1 Tm 0.80778 0.15798 0.31888 1.00000
  Tm2 Tm 0.80780 0.51719 0.99084 1.00000
  Tm3 Tm 0.80764 0.77069 0.63472 1.00000
  Tm4 Tm 0.80742 0.24155 0.60446 1.00000
  Tm5 Tm 0.30765 0.84872 0.31712 1.00000
  Tm6 Tm 0.30756 0.47010 0.29033 1.00000
  Tm7 Tm 0.30744 0.45135 0.73894 1.00000
  Tm8 Tm 0.30780 0.84189 0.88002 1.00000
  Ag1 Ag 0.80759 0.74357 0.14342 1.00000
  Ag2 Ag 0.30799 0.25141 0.07185 1.00000
  Ag3 Ag 0.80724 0.57774 0.47041 1.00000
  Ag4 Ag 0.30762 0.03969 0.56240 1.00000
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