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Nd2(BiO2)7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1101681 · Space group: Cm (#8)

Basic Information

Formula
Nd2(BiO2)7
MP-ID
mp-1101681
Elements
3
Sites
23
Density
8.0403
g/cm³
Volume
407.96
ų
Cell a
10.6892
Å
Cell b
10.6892
Å
Cell c
10.7328
Å
α Angle
66.12
°
β Angle
66.12
°
γ Angle
21.41
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.24 9.5700 1.3 (1,1,0)
18.14 4.8897 9.8 (0,0,2)
19.91 4.4597 1.8 (2,2,2)
23.60 3.7701 1.7 (1,1,-2)
25.56 3.4856 6.9 (3,3,1)
26.01 3.4258 27.9 (2,1,1)
26.33 3.3852 11.8 (3,3,2)
26.43 3.3718 26.8 (2,1,0)
27.36 3.2598 69.4 (0,0,3)
27.97 3.1900 62.0 (3,3,0)
28.70 3.1104 100.0 (2,1,2)
29.85 2.9931 43.6 (2,1,-1)
30.06 2.9732 29.4 (3,3,3)
32.93 2.7202 2.6 (3,3,-1)
33.83 2.6496 7.2 (2,1,3)
35.48 2.5302 24.1 (2,1,-2)
35.91 2.5007 6.8 (3,3,4)
36.76 2.4449 1.3 (0,0,4)
40.59 2.2226 2.9 (2,1,4)
42.57 2.1239 8.2 (2,1,-3)
43.16 2.0961 3.2 (3,3,5)
45.06 2.0118 46.2 (5,4,2)
45.68 1.9859 24.0 (1,-1,0)
45.85 1.9790 1.0 (5,4,1)
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Energy Properties

Formation Energy/atom
-2.04334
eV/atom
Energy/atom
-6.65368
eV/atom
Energy above Hull
0.0473
eV/atom
Uncorrected Energy
-6.2355
eV/atom
Volume/atom
17.74
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.4716
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001160
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.609
Element Family
Metalloid-Nonmetal
Solute Fraction
0.391
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8766
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2881
J/mol·K
Ω Parameter
0.6830
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.256%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8210
smaller = more stable mixing
VEC
4.217
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.328
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7979
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.570
Family
O-rich Multi-Component
Matrix Element
O · 0.609

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1101681
Reference Citation

The crystal structure and related material properties of Nd2(BiO2)7 were obtained from the Materials Project database (MP-ID: mp-1101681, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Nd2(BiO2)7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.68918214
_cell_length_b   10.68918214
_cell_length_c   10.73284414
_cell_angle_alpha   66.11708106
_cell_angle_beta   66.11708106
_cell_angle_gamma   21.41409298
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2(BiO2)7
_chemical_formula_sum   'Nd2 Bi7 O14'
_cell_volume   407.96161352
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Nd  Nd0  1  0.99998600  0.99998600  0.00315700  1.0
  Nd  Nd1  1  0.66877700  0.66877700  0.98588300  1.0
  Bi  Bi2  1  0.32817900  0.32817900  0.01676100  1.0
  Bi  Bi3  1  0.48737800  0.48737800  0.31398000  1.0
  Bi  Bi4  1  0.84345900  0.84345900  0.67806500  1.0
  Bi  Bi5  1  0.17740600  0.17740600  0.68791900  1.0
  Bi  Bi6  1  0.81872100  0.81872100  0.31213800  1.0
  Bi  Bi7  1  0.15530600  0.15530600  0.32729100  1.0
  Bi  Bi8  1  0.50868200  0.50868200  0.69206600  1.0
  O  O9  1  0.46592000  0.46592000  0.90859700  1.0
  O  O10  1  0.94406100  0.94406100  0.69136000  1.0
  O  O11  1  0.34416700  0.34416700  0.59229900  1.0
  O  O12  1  0.93349000  0.93349000  0.25941200  1.0
  O  O13  1  0.79334800  0.79334800  0.89695900  1.0
  O  O14  1  0.29139700  0.29139700  0.24972300  1.0
  O  O15  1  0.13071200  0.13071200  0.91079100  1.0
  O  O16  1  0.71083800  0.71083800  0.74117400  1.0
  O  O17  1  0.86442800  0.86442800  0.08831500  1.0
  O  O18  1  0.06553700  0.06553700  0.73231100  1.0
  O  O19  1  0.20265200  0.20265200  0.10261400  1.0
  O  O20  1  0.67482400  0.67482400  0.39563000  1.0
  O  O21  1  0.05231200  0.05231200  0.31642000  1.0
  O  O22  1  0.53841000  0.53841000  0.09713500  1.0
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