BaNa2Ca2Ga4F20
Alexandria ALEXAlex-ID: agm010764952 · Space group: P2_1/c (#14)
Basic Information
Formula
BaNa2Ca2Ga4F20
Alex-ID
agm010764952
Elements
5
Sites
58
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
800.68
ų
Cell a
19.2147
Å
Cell b
5.5761
Å
Cell c
9.2973
Å
α angle
53.49
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaNa2Ca2Ga4F20
Ba
2.00 · 3.4%
Na
4.00 · 6.9%
Ca
4.00 · 6.9%
Ga
8.00 · 13.8%
F
40.00 · 69.0%
Energy & Stability
Energy above hull
0.0318
eV/atom
Formation energy
-3.3724
eV/atom
Corrected total energy
-293.7869
eV
Raw total energy
-293.7869
eV
Electronic Structure
Indirect band gap
5.5314
eV
Direct band gap
5.5314
eV
DOS at Fermi level
0.0000
Total magnetisation
0.8175
μB
Additional Information
Prototype ID
AB2C2D4E20_0_spg14
Decomposition
NaCaGaF6 Ba3Na2Ga4F20 NaGaF4 CaGaF5
Computed at
2024-07-21 13:21:01.233799
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: agm010764952).
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 agm010764952
data_agm010764952
_cell_length_a 19.21475
_cell_length_b 5.57609
_cell_length_c 9.29726
_cell_angle_alpha 53.49317
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 800.68127
_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
Ba1 Ba 0.50000 0.50000 0.00000 1.00000
Ba2 Ba 0.00000 0.50000 0.50000 1.00000
Na1 Na 0.10321 0.77016 0.73970 1.00000
Na2 Na 0.39679 0.77016 0.23970 1.00000
Na3 Na 0.89679 0.22984 0.26030 1.00000
Na4 Na 0.60321 0.22984 0.76030 1.00000
Ca1 Ca 0.27435 0.54526 0.95651 1.00000
Ca2 Ca 0.22565 0.54526 0.45651 1.00000
Ca3 Ca 0.72565 0.45474 0.04349 1.00000
Ca4 Ca 0.77435 0.45474 0.54349 1.00000
Ga1 Ga 0.36126 0.03367 0.47000 1.00000
Ga2 Ga 0.13874 0.03367 0.97000 1.00000
Ga3 Ga 0.63874 0.96633 0.53000 1.00000
Ga4 Ga 0.86126 0.96633 0.03000 1.00000
Ga5 Ga 0.10694 0.23587 0.26768 1.00000
Ga6 Ga 0.39306 0.23587 0.76768 1.00000
Ga7 Ga 0.89306 0.76413 0.73232 1.00000
Ga8 Ga 0.60694 0.76413 0.23232 1.00000
F1 F 0.42808 0.20255 0.28804 1.00000
F2 F 0.07192 0.20255 0.78804 1.00000
F3 F 0.57192 0.79745 0.71196 1.00000
F4 F 0.92808 0.79745 0.21196 1.00000
F5 F 0.20002 0.30855 0.19639 1.00000
F6 F 0.29998 0.30855 0.69639 1.00000
F7 F 0.79998 0.69145 0.80361 1.00000
F8 F 0.70002 0.69145 0.30361 1.00000
F9 F 0.31293 0.40647 0.34608 1.00000
F10 F 0.18707 0.40647 0.84608 1.00000
F11 F 0.68707 0.59353 0.65392 1.00000
F12 F 0.81293 0.59353 0.15392 1.00000
F13 F 0.31102 0.90308 0.35070 1.00000
F14 F 0.18898 0.90308 0.85070 1.00000
F15 F 0.68898 0.09692 0.64930 1.00000
F16 F 0.81102 0.09692 0.14930 1.00000
F17 F 0.51157 0.82109 0.17066 1.00000
F18 F 0.98843 0.82109 0.67066 1.00000
F19 F 0.48843 0.17891 0.82934 1.00000
F20 F 0.01157 0.17891 0.32934 1.00000
F21 F 0.37387 0.28672 0.95532 1.00000
F22 F 0.12613 0.28672 0.45532 1.00000
F23 F 0.62613 0.71328 0.04468 1.00000
F24 F 0.87387 0.71328 0.54468 1.00000
F25 F 0.37505 0.81074 0.95143 1.00000
F26 F 0.12495 0.81074 0.45143 1.00000
F27 F 0.62495 0.18926 0.04857 1.00000
F28 F 0.87505 0.18926 0.54857 1.00000
F29 F 0.29360 0.85394 0.65418 1.00000
F30 F 0.20640 0.85394 0.15418 1.00000
F31 F 0.70640 0.14606 0.34582 1.00000
F32 F 0.79360 0.14606 0.84582 1.00000
F33 F 0.41563 0.15899 0.59469 1.00000
F34 F 0.08437 0.15899 0.09469 1.00000
F35 F 0.58437 0.84101 0.40531 1.00000
F36 F 0.91563 0.84101 0.90531 1.00000
F37 F 0.41480 0.65840 0.60094 1.00000
F38 F 0.08520 0.65840 0.10094 1.00000
F39 F 0.58520 0.34160 0.39906 1.00000
F40 F 0.91480 0.34160 0.89906 1.00000
