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NaTlAs2O7

Alexandria ALEX

Alex-ID: agm021782995 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
NaTlAs2O7
Alex-ID
agm021782995
Elements
4
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
346.14
ų
Cell a
5.2818
Å
Cell b
9.0403
Å
Cell c
7.7178
Å
α angle
90.00
°
β angle
110.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTlAs2O7
Na
2.00 · 9.1%
Tl
2.00 · 9.1%
As
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.6678
eV/atom
Corrected total energy
-132.0753
eV
Raw total energy
-122.2432
eV

Electronic Structure

Indirect band gap
1.6937
eV
Direct band gap
1.6937
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D7_179_spg4

Decomposition

NaTlAs2O7

Computed at

2024-12-06 00:21:23

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: agm021782995).

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 agm021782995
data_agm021782995
_cell_length_a     5.28179
_cell_length_b     9.04033
_cell_length_c     7.71777
_cell_angle_alpha  90.00000
_cell_angle_beta   110.07090
_cell_angle_gamma  90.00000
_cell_volume       346.13600
_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 0.23250 0.65536 0.23084 1.00000
  Na2 Na 0.76750 0.15536 0.76916 1.00000
  Tl1 Tl 0.76625 0.74801 0.76334 1.00000
  Tl2 Tl 0.23375 0.24801 0.23666 1.00000
  As1 As 0.38835 0.94042 0.99855 1.00000
  As2 As 0.61165 0.44042 0.00145 1.00000
  As3 As 0.19248 0.52256 0.59544 1.00000
  As4 As 0.80752 0.02256 0.40456 1.00000
  O1 O 0.19042 0.78682 0.96480 1.00000
  O2 O 0.80958 0.28682 0.03520 1.00000
  O3 O 0.76364 0.60847 0.01499 1.00000
  O4 O 0.23636 0.10847 0.98501 1.00000
  O5 O 0.58049 0.90112 0.23935 1.00000
  O6 O 0.41951 0.40112 0.76065 1.00000
  O7 O 0.08731 0.04639 0.34612 1.00000
  O8 O 0.91269 0.54639 0.65388 1.00000
  O9 O 0.10770 0.43357 0.38892 1.00000
  O10 O 0.89230 0.93357 0.61108 1.00000
  O11 O 0.64760 0.18331 0.42839 1.00000
  O12 O 0.35240 0.68331 0.57161 1.00000
  O13 O 0.39847 0.44532 0.12463 1.00000
  O14 O 0.60153 0.94532 0.87537 1.00000
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