Nd4BClO7
Alexandria ALEXAlex-ID: agm022069978 · Space group: P2_1/c (#14)
Basic Information
Formula
Nd4BClO7
Alex-ID
agm022069978
Elements
4
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
830.24
ų
Cell a
8.3635
Å
Cell b
9.0734
Å
Cell c
12.9286
Å
α angle
57.80
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd4BClO7
Nd
16.00 · 30.8%
B
4.00 · 7.7%
Cl
4.00 · 7.7%
O
28.00 · 53.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.6173
eV/atom
Corrected total energy
-435.0109
eV
Raw total energy
-415.3468
eV
Electronic Structure
Indirect band gap
4.4323
eV
Direct band gap
4.4512
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D7_5_spg14
Decomposition
Nd4BClO7
Computed at
2024-11-14 04:41:44.393646
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: agm022069978).
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 agm022069978
data_agm022069978
_cell_length_a 8.36351
_cell_length_b 9.07340
_cell_length_c 12.92863
_cell_angle_alpha 57.80444
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 830.23613
_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 0.62815 0.80349 0.71578 1.00000
Nd2 Nd 0.87185 0.80349 0.21578 1.00000
Nd3 Nd 0.37185 0.19651 0.28422 1.00000
Nd4 Nd 0.12815 0.19651 0.78422 1.00000
Nd5 Nd 0.61717 0.41672 0.41465 1.00000
Nd6 Nd 0.88283 0.41672 0.91465 1.00000
Nd7 Nd 0.38283 0.58328 0.58535 1.00000
Nd8 Nd 0.11717 0.58328 0.08535 1.00000
Nd9 Nd 0.63591 0.57590 0.07851 1.00000
Nd10 Nd 0.86409 0.57590 0.57851 1.00000
Nd11 Nd 0.36409 0.42410 0.92149 1.00000
Nd12 Nd 0.13591 0.42410 0.42149 1.00000
Nd13 Nd 0.61528 0.18024 0.78208 1.00000
Nd14 Nd 0.88472 0.18024 0.28208 1.00000
Nd15 Nd 0.38472 0.81976 0.21792 1.00000
Nd16 Nd 0.11528 0.81976 0.71792 1.00000
B1 B 0.87179 0.86657 0.91246 1.00000
B2 B 0.62821 0.86657 0.41246 1.00000
B3 B 0.12821 0.13343 0.08754 1.00000
B4 B 0.37179 0.13343 0.58754 1.00000
Cl1 Cl 0.86412 0.11863 0.53469 1.00000
Cl2 Cl 0.63588 0.11863 0.03469 1.00000
Cl3 Cl 0.13588 0.88137 0.46531 1.00000
Cl4 Cl 0.36412 0.88137 0.96531 1.00000
O1 O 0.62324 0.54242 0.90300 1.00000
O2 O 0.87676 0.54242 0.40300 1.00000
O3 O 0.37676 0.45758 0.09700 1.00000
O4 O 0.12324 0.45758 0.59700 1.00000
O5 O 0.63574 0.30562 0.27806 1.00000
O6 O 0.86426 0.30562 0.77806 1.00000
O7 O 0.36426 0.69438 0.72194 1.00000
O8 O 0.13574 0.69438 0.22194 1.00000
O9 O 0.61652 0.67612 0.21908 1.00000
O10 O 0.88348 0.67612 0.71908 1.00000
O11 O 0.38348 0.32388 0.78092 1.00000
O12 O 0.11652 0.32388 0.28092 1.00000
O13 O 0.62337 0.43396 0.59236 1.00000
O14 O 0.87663 0.43396 0.09236 1.00000
O15 O 0.37663 0.56604 0.40764 1.00000
O16 O 0.12337 0.56604 0.90764 1.00000
O17 O 0.88088 0.78221 0.03887 1.00000
O18 O 0.61912 0.78221 0.53887 1.00000
O19 O 0.11912 0.21779 0.96113 1.00000
O20 O 0.38088 0.21779 0.46113 1.00000
O21 O 0.01063 0.91929 0.84415 1.00000
O22 O 0.48937 0.91929 0.34415 1.00000
O23 O 0.98937 0.08071 0.15585 1.00000
O24 O 0.51063 0.08071 0.65585 1.00000
O25 O 0.72302 0.88681 0.85960 1.00000
O26 O 0.77698 0.88681 0.35960 1.00000
O27 O 0.27698 0.11319 0.14040 1.00000
O28 O 0.22302 0.11319 0.64040 1.00000
