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Nb(Cl2O)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-676877 · Space group: P1 (#1)

Basic Information

Formula
Nb(Cl2O)2
MP-ID
mp-676877
Elements
3
Sites
7
Density
2.2363
g/cm³
Volume
198.05
ų
Cell a
4.5281
Å
Cell b
6.4677
Å
Cell c
7.6905
Å
α Angle
102.88
°
β Angle
103.70
°
γ Angle
107.40
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
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
12.49 7.0867 51.7 (0,0,1)
15.14 5.8538 57.1 (0,1,0)
16.30 5.4377 100.0 (0,1,-1)
21.27 4.1772 29.4 (1,0,-1)
21.41 4.1505 33.2 (1,-1,0)
21.76 4.0844 2.7 (1,0,0)
22.56 3.9415 51.0 (0,1,1)
23.66 3.7611 2.9 (1,-1,-1)
24.91 3.5742 4.8 (0,1,-2)
25.13 3.5434 2.0 (0,0,2)
26.01 3.4253 15.6 (1,-1,1)
27.42 3.2530 9.7 (1,0,-2)
28.56 3.1250 30.2 (1,0,1)
29.09 3.0701 9.7 (0,2,-1)
30.25 2.9550 2.2 (1,-2,0)
30.54 2.9269 36.2 (0,2,0)
31.00 2.8844 14.7 (1,1,0)
31.39 2.8495 20.9 (1,-1,-2)
31.53 2.8375 4.3 (1,1,-2)
31.82 2.8124 5.1 (1,-2,1)
32.94 2.7188 2.7 (0,2,-2)
33.83 2.6496 10.9 (1,-2,-1)
35.01 2.5629 10.4 (1,-1,2)
36.22 2.4802 10.3 (0,1,-3)
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Energy Properties

Formation Energy/atom
-1.05962
eV/atom
Energy/atom
-4.97268
eV/atom
Energy above Hull
0.5325
eV/atom
Uncorrected Energy
-4.7764
eV/atom
Volume/atom
28.29
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
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.511%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5913
smaller = more stable mixing
VEC
4.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.309
Family
Cl-rich Multi-Component
Matrix Element
Cl · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-676877
Reference Citation

The crystal structure and related material properties of Nb(Cl2O)2 were obtained from the Materials Project database (MP-ID: mp-676877, 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_Nb(Cl2O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52812300
_cell_length_b   6.46768164
_cell_length_c   7.69049590
_cell_angle_alpha   102.87918615
_cell_angle_beta   103.70218710
_cell_angle_gamma   107.39975267
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb(Cl2O)2
_chemical_formula_sum   'Nb1 Cl4 O2'
_cell_volume   198.04739290
_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
  Nb  Nb0  1  0.10388900  0.28646700  0.82165300  1.0
  Cl  Cl1  1  0.34998200  0.30650200  0.57344800  1.0
  Cl  Cl2  1  0.72572400  0.36458600  0.00443900  1.0
  Cl  Cl3  1  0.45583500  0.80812800  0.11418400  1.0
  Cl  Cl4  1  0.52093900  0.70855500  0.34350100  1.0
  O  O5  1  0.83672900  0.31109700  0.60611300  1.0
  O  O6  1  0.96330200  0.99736400  0.79756100  1.0
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