Nd4Re2O11
Alexandria ALEXAlex-ID: agm005226550 · Space group: P4_2/n (#86)
Basic Information
Formula
Nd4Re2O11
Alex-ID
agm005226550
Elements
3
Sites
68
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
930.42
ų
Cell a
12.8225
Å
Cell b
12.8225
Å
Cell c
5.6589
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd4Re2O11
Nd
16.00 · 23.5%
Re
8.00 · 11.8%
O
44.00 · 64.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.1454
eV/atom
Corrected total energy
-607.9904
eV
Raw total energy
-577.0896
eV
Electronic Structure
Indirect band gap
0.4508
eV
Direct band gap
0.4508
eV
DOS at Fermi level
0.5629
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C11_7_spg86
Decomposition
Nd4Re2O11
Computed at
2023-01-01 22:41:50.793678
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: agm005226550).
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 agm005226550
data_agm005226550
_cell_length_a 12.82252
_cell_length_b 12.82252
_cell_length_c 5.65893
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 930.42426
_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
Nd1 Nd 0.86814 0.93487 0.75188 1.00000
Nd2 Nd 0.43487 0.63186 0.25188 1.00000
Nd3 Nd 0.56513 0.36814 0.25188 1.00000
Nd4 Nd 0.13186 0.06513 0.75188 1.00000
Nd5 Nd 0.63186 0.56513 0.74812 1.00000
Nd6 Nd 0.06513 0.86814 0.24812 1.00000
Nd7 Nd 0.93487 0.13186 0.24812 1.00000
Nd8 Nd 0.36814 0.43487 0.74812 1.00000
Nd9 Nd 0.05643 0.36140 0.68011 1.00000
Nd10 Nd 0.86140 0.44357 0.18011 1.00000
Nd11 Nd 0.13860 0.55643 0.18011 1.00000
Nd12 Nd 0.94357 0.63860 0.68011 1.00000
Nd13 Nd 0.44357 0.13860 0.81989 1.00000
Nd14 Nd 0.63860 0.05643 0.31989 1.00000
Nd15 Nd 0.36140 0.94357 0.31989 1.00000
Nd16 Nd 0.55643 0.86140 0.81989 1.00000
Re1 Re 0.66375 0.77379 0.31943 1.00000
Re2 Re 0.27379 0.83625 0.81943 1.00000
Re3 Re 0.72621 0.16375 0.81943 1.00000
Re4 Re 0.33625 0.22621 0.31943 1.00000
Re5 Re 0.83625 0.72621 0.18057 1.00000
Re6 Re 0.22621 0.66375 0.68057 1.00000
Re7 Re 0.77379 0.33625 0.68057 1.00000
Re8 Re 0.16375 0.27379 0.18057 1.00000
O1 O 0.50000 0.50000 0.00000 1.00000
O2 O 0.00000 0.00000 0.50000 1.00000
O3 O 0.50000 0.50000 0.50000 1.00000
O4 O 0.00000 0.00000 0.00000 1.00000
O5 O 0.59183 0.70532 0.05764 1.00000
O6 O 0.20532 0.90817 0.55764 1.00000
O7 O 0.79468 0.09183 0.55764 1.00000
O8 O 0.40817 0.29468 0.05764 1.00000
O9 O 0.90817 0.79468 0.44236 1.00000
O10 O 0.29468 0.59183 0.94236 1.00000
O11 O 0.70532 0.40817 0.94236 1.00000
O12 O 0.09183 0.20532 0.44236 1.00000
O13 O 0.05438 0.39896 0.26391 1.00000
O14 O 0.89896 0.44562 0.76391 1.00000
O15 O 0.10104 0.55438 0.76391 1.00000
O16 O 0.94562 0.60104 0.26391 1.00000
O17 O 0.62157 0.20611 0.03869 1.00000
O18 O 0.44562 0.10104 0.23609 1.00000
O19 O 0.39896 0.94562 0.73609 1.00000
O20 O 0.55438 0.89896 0.23609 1.00000
O21 O 0.87843 0.29389 0.46131 1.00000
O22 O 0.79389 0.62157 0.96131 1.00000
O23 O 0.20611 0.37843 0.96131 1.00000
O24 O 0.12157 0.70611 0.46131 1.00000
O25 O 0.94163 0.78010 0.95684 1.00000
O26 O 0.28010 0.55837 0.45684 1.00000
O27 O 0.71990 0.44163 0.45684 1.00000
O28 O 0.05837 0.21990 0.95684 1.00000
O29 O 0.55837 0.71990 0.54316 1.00000
O30 O 0.21990 0.94163 0.04316 1.00000
O31 O 0.78010 0.05837 0.04316 1.00000
O32 O 0.44163 0.28010 0.54316 1.00000
O33 O 0.15874 0.75246 0.94497 1.00000
O34 O 0.25246 0.34126 0.44497 1.00000
O35 O 0.74754 0.65874 0.44497 1.00000
O36 O 0.84126 0.24754 0.94497 1.00000
O37 O 0.34126 0.74754 0.55503 1.00000
O38 O 0.24754 0.15874 0.05503 1.00000
O39 O 0.75246 0.84126 0.05503 1.00000
O40 O 0.65874 0.25246 0.55503 1.00000
O41 O 0.37843 0.79389 0.03869 1.00000
O42 O 0.29389 0.12157 0.53869 1.00000
O43 O 0.70611 0.87843 0.53869 1.00000
O44 O 0.60104 0.05438 0.73609 1.00000
