Na2Eu2B2O7
Alexandria ALEXAlex-ID: agm005234901 · Space group: P2_1/c (#14)
Basic Information
Formula
Na2Eu2B2O7
Alex-ID
agm005234901
Elements
4
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
648.33
ų
Cell a
6.4336
Å
Cell b
10.8664
Å
Cell c
10.4735
Å
α angle
117.69
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2Eu2B2O7
Na
8.00 · 15.4%
Eu
8.00 · 15.4%
B
8.00 · 15.4%
O
28.00 · 53.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.8352
eV/atom
Corrected total energy
-432.4287
eV
Raw total energy
-412.7646
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
78.5953
Total magnetisation
0.8486
μB
Additional Information
Prototype ID
A2B2C2D7_3_spg14
Decomposition
Na2Eu2B2O7
Computed at
2024-10-20 17:38:09
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: agm005234901).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005234901
data_agm005234901
_cell_length_a 6.43365
_cell_length_b 10.86644
_cell_length_c 10.47351
_cell_angle_alpha 117.69416
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 648.33061
_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 0.26242 0.88690 0.95433 1.00000
Na2 Na 0.73758 0.11310 0.04567 1.00000
Na3 Na 0.76242 0.11310 0.54567 1.00000
Na4 Na 0.23758 0.88690 0.45433 1.00000
Na5 Na 0.94008 0.97696 0.73809 1.00000
Na6 Na 0.05992 0.02304 0.26191 1.00000
Na7 Na 0.44008 0.02304 0.76191 1.00000
Na8 Na 0.55992 0.97696 0.23809 1.00000
Eu1 Eu 0.95405 0.48151 0.68053 1.00000
Eu2 Eu 0.04595 0.51849 0.31947 1.00000
Eu3 Eu 0.45405 0.51849 0.81947 1.00000
Eu4 Eu 0.54595 0.48151 0.18053 1.00000
Eu5 Eu 0.58521 0.68806 0.59276 1.00000
Eu6 Eu 0.41479 0.31194 0.40724 1.00000
Eu7 Eu 0.08521 0.31194 0.90724 1.00000
Eu8 Eu 0.91479 0.68806 0.09276 1.00000
B1 B 0.75099 0.82023 0.92003 1.00000
B2 B 0.24901 0.17977 0.07997 1.00000
B3 B 0.25099 0.17977 0.57997 1.00000
B4 B 0.74901 0.82023 0.42003 1.00000
B5 B 0.65140 0.28787 0.84633 1.00000
B6 B 0.34860 0.71213 0.15367 1.00000
B7 B 0.15140 0.71213 0.65367 1.00000
B8 B 0.84860 0.28787 0.34633 1.00000
O1 O 0.75373 0.34099 0.76448 1.00000
O2 O 0.24627 0.65901 0.23552 1.00000
O3 O 0.25373 0.65901 0.73552 1.00000
O4 O 0.74627 0.34099 0.26448 1.00000
O5 O 0.96357 0.65209 0.58930 1.00000
O6 O 0.03643 0.34791 0.41070 1.00000
O7 O 0.46357 0.34791 0.91070 1.00000
O8 O 0.53643 0.65209 0.08930 1.00000
O9 O 0.65742 0.87952 0.84352 1.00000
O10 O 0.34258 0.12048 0.15648 1.00000
O11 O 0.15742 0.12048 0.65648 1.00000
O12 O 0.84258 0.87952 0.34352 1.00000
O13 O 0.61423 0.47492 0.59623 1.00000
O14 O 0.38577 0.52508 0.40377 1.00000
O15 O 0.11423 0.52508 0.90377 1.00000
O16 O 0.88577 0.47492 0.09623 1.00000
O17 O 0.75717 0.67528 0.86504 1.00000
O18 O 0.24283 0.32472 0.13496 1.00000
O19 O 0.25717 0.32472 0.63496 1.00000
O20 O 0.74283 0.67528 0.36504 1.00000
O21 O 0.23951 0.81917 0.63845 1.00000
O22 O 0.76049 0.18083 0.36155 1.00000
O23 O 0.73951 0.18083 0.86155 1.00000
O24 O 0.26049 0.81917 0.13845 1.00000
O25 O 0.66014 0.89851 0.55431 1.00000
O26 O 0.33986 0.10149 0.44569 1.00000
O27 O 0.16014 0.10149 0.94569 1.00000
O28 O 0.83986 0.89851 0.05431 1.00000
