NaSr3TbAs3O12F
Alexandria ALEXAlex-ID: agm010370535 · Space group: P1 (#1)
Basic Information
Formula
NaSr3TbAs3O12F
Alex-ID
agm010370535
Elements
6
Sites
84
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,268.11
ų
Cell a
9.9954
Å
Cell b
10.0063
Å
Cell c
14.5524
Å
α angle
90.36
°
β angle
91.25
°
γ angle
119.35
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaSr3TbAs3O12F
Na
4.00 · 4.8%
Sr
12.00 · 14.3%
Tb
4.00 · 4.8%
As
12.00 · 14.3%
O
48.00 · 57.1%
F
4.00 · 4.8%
Energy & Stability
Energy above hull
0.0155
eV/atom
Formation energy
-2.7826
eV/atom
Corrected total energy
-577.2910
eV
Raw total energy
-543.5811
eV
Electronic Structure
Indirect band gap
3.7859
eV
Direct band gap
3.7859
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0008
μB
Additional Information
Prototype ID
ABCD3E3F12_2_spg1
Decomposition
NaSrAsO4 Sr5As3O12F TbAsO4 SrF2
Computed at
2024-08-24 23:59:47.893830
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: agm010370535).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010370535
data_agm010370535
_cell_length_a 9.99541
_cell_length_b 10.00630
_cell_length_c 14.55244
_cell_angle_alpha 90.35974
_cell_angle_beta 91.24718
_cell_angle_gamma 119.35175
_cell_volume 1268.10521
_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 0.64737 0.32011 0.00117 1.00000
Na2 Na 0.67209 0.34298 0.49820 1.00000
Na3 Na 0.33087 0.67846 0.24490 1.00000
Na4 Na 0.34244 0.69226 0.74365 1.00000
Sr1 Sr 0.65832 0.30960 0.25137 1.00000
Sr2 Sr 0.24869 0.01064 0.36904 1.00000
Sr3 Sr 0.24374 0.01039 0.86713 1.00000
Sr4 Sr 0.01439 0.76293 0.61892 1.00000
Sr5 Sr 0.98753 0.23417 0.38202 1.00000
Sr6 Sr 0.99349 0.23918 0.88189 1.00000
Sr7 Sr 0.76131 0.98642 0.12940 1.00000
Sr8 Sr 0.76185 0.98813 0.63025 1.00000
Sr9 Sr 0.32077 0.66155 0.49815 1.00000
Sr10 Sr 0.32468 0.65356 0.00111 1.00000
Sr11 Sr 0.24550 0.25466 0.12557 1.00000
Sr12 Sr 0.25214 0.26864 0.62678 1.00000
Tb1 Tb 0.73957 0.73700 0.37453 1.00000
Tb2 Tb 0.74557 0.75044 0.86913 1.00000
Tb3 Tb 0.66290 0.31162 0.74976 1.00000
Tb4 Tb 0.99629 0.74200 0.11748 1.00000
As1 As 0.63376 0.61214 0.12347 1.00000
As2 As 0.63275 0.61242 0.62734 1.00000
As3 As 0.97851 0.36974 0.13039 1.00000
As4 As 0.96658 0.37364 0.63458 1.00000
As5 As 0.38705 0.02164 0.11516 1.00000
As6 As 0.40997 0.03829 0.62093 1.00000
As7 As 0.60552 0.96505 0.37903 1.00000
As8 As 0.60110 0.97065 0.87934 1.00000
As9 As 0.02071 0.63342 0.36414 1.00000
As10 As 0.01230 0.63251 0.86847 1.00000
As11 As 0.37312 0.39046 0.37434 1.00000
As12 As 0.38209 0.39795 0.87275 1.00000
O1 O 0.75259 0.66976 0.02846 1.00000
O2 O 0.73477 0.65309 0.52655 1.00000
O3 O 0.77470 0.69539 0.21072 1.00000
O4 O 0.77126 0.72318 0.71038 1.00000
O5 O 0.53974 0.41744 0.13341 1.00000
O6 O 0.55258 0.42052 0.65341 1.00000
O7 O 0.82255 0.54128 0.36535 1.00000
O8 O 0.81447 0.53200 0.84850 1.00000
O9 O 0.48947 0.31050 0.38239 1.00000
O10 O 0.50443 0.32376 0.87229 1.00000
O11 O 0.88538 0.47557 0.11091 1.00000
O12 O 0.85861 0.46530 0.62558 1.00000
O13 O 0.33000 0.09762 0.02735 1.00000
O14 O 0.36319 0.10047 0.21496 1.00000
O15 O 0.39315 0.11613 0.72429 1.00000
O16 O 0.32740 0.09457 0.53651 1.00000
O17 O 0.58171 0.09081 0.11171 1.00000
O18 O 0.60851 0.13247 0.61793 1.00000
O19 O 0.69116 0.16037 0.38488 1.00000
O20 O 0.68159 0.16717 0.87633 1.00000
O21 O 0.94357 0.23264 0.04713 1.00000
O22 O 0.89174 0.25944 0.22467 1.00000
O23 O 0.93568 0.24175 0.54881 1.00000
O24 O 0.88461 0.26440 0.73141 1.00000
O25 O 0.08226 0.74870 0.26872 1.00000
O26 O 0.09737 0.75430 0.45861 1.00000
O27 O 0.10061 0.75249 0.77946 1.00000
O28 O 0.04876 0.75474 0.96211 1.00000
O29 O 0.27305 0.82415 0.11360 1.00000
O30 O 0.32287 0.84328 0.62178 1.00000
O31 O 0.40932 0.87549 0.37038 1.00000
O32 O 0.40600 0.87819 0.88811 1.00000
O33 O 0.68322 0.90897 0.29137 1.00000
O34 O 0.65362 0.88273 0.46967 1.00000
O35 O 0.67970 0.90621 0.96382 1.00000
O36 O 0.65575 0.90392 0.78571 1.00000
O37 O 0.10101 0.51687 0.36899 1.00000
O38 O 0.09181 0.51910 0.89190 1.00000
O39 O 0.51930 0.69392 0.12310 1.00000
O40 O 0.49706 0.66698 0.62262 1.00000
O41 O 0.17313 0.48478 0.13881 1.00000
O42 O 0.15991 0.49557 0.64046 1.00000
O43 O 0.47835 0.58324 0.34830 1.00000
O44 O 0.48286 0.59453 0.85648 1.00000
O45 O 0.22644 0.27863 0.29697 1.00000
O46 O 0.23441 0.29439 0.79478 1.00000
O47 O 0.27630 0.38230 0.47267 1.00000
O48 O 0.28532 0.37807 0.97271 1.00000
F1 F 0.02236 0.01327 0.63386 1.00000
F2 F 0.01674 0.97584 0.12625 1.00000
F3 F 0.96748 0.95775 0.38562 1.00000
F4 F 0.96917 0.97335 0.86883 1.00000
