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Nb2P4H3O16

High-Entropy Materials HEA

MP-ID: mp-770824 · Space group: P1 (#1)

Basic Information

Formula
Nb2P4H3O16
MP-ID
mp-770824
Elements
4
Sites
25
Density
3.0615
g/cm³
Volume
308.48
ų
Cell a
5.1216
Å
Cell b
7.5391
Å
Cell c
8.2238
Å
α Angle
90.96
°
β Angle
91.83
°
γ Angle
103.53
°
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
16.00 5.5381 87.1 (0,1,-1)
16.41 5.4023 69.1 (0,1,1)
19.06 4.6554 12.1 (1,-1,0)
20.52 4.3279 22.9 (1,0,-1)
21.21 4.1884 22.8 (1,0,1)
21.63 4.1085 33.2 (0,0,2)
21.76 4.0834 25.3 (1,-1,-1)
22.12 4.0184 20.5 (1,-1,1)
23.86 3.7300 100.0 (1,1,0)
24.58 3.6224 24.9 (0,1,-2)
25.11 3.5461 20.9 (0,1,2)
25.83 3.4493 10.3 (1,1,-1)
26.64 3.3459 9.0 (1,1,1)
27.64 3.2273 10.2 (1,0,-2)
28.68 3.1122 8.0 (1,0,2)
28.71 3.1095 27.0 (1,-1,-2)
28.76 3.1038 44.8 (1,-2,-1)
28.81 3.0993 43.2 (1,-2,1)
29.26 3.0522 23.0 (1,-1,2)
31.74 2.8189 4.1 (1,1,-2)
32.33 2.7690 32.5 (0,2,-2)
33.08 2.7077 1.5 (1,1,2)
33.17 2.7012 30.6 (0,2,2)
34.59 2.5934 1.3 (1,-2,2)
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Energy Properties

Formation Energy/atom
-2.45453
eV/atom
Energy/atom
-7.70323
eV/atom
Energy above Hull
0.0837
eV/atom
Uncorrected Energy
-7.2636
eV/atom
Volume/atom
12.34
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.0013
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.003250
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.640
Element Family
Metalloid-Nonmetal
Solute Fraction
0.360
Interstitial Fraction
0.160

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0353
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6077
J/mol·K
Ω Parameter
2.0896
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.288%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6777
smaller = more stable mixing
VEC
3.880
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.267
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7468
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-770824
Reference Citation

The crystal structure and related material properties of Nb2P4H3O16 were obtained from the Materials Project database (MP-ID: mp-770824, 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_Nb2P4H3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12162700
_cell_length_b   7.53909692
_cell_length_c   8.22377586
_cell_angle_alpha   90.96147854
_cell_angle_beta   91.83453203
_cell_angle_gamma   103.52842591
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2P4H3O16
_chemical_formula_sum   'Nb2 P4 H3 O16'
_cell_volume   308.47511277
_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  0.99825700  0.49715200  0.00309800  1.0
  Nb  Nb1  1  0.49958900  0.00176700  0.49856900  1.0
  P  P2  1  0.10820600  0.25721400  0.66279500  1.0
  P  P3  1  0.38339000  0.22874300  0.14521500  1.0
  P  P4  1  0.61058700  0.76256600  0.85083300  1.0
  P  P5  1  0.89141100  0.74405600  0.33741200  1.0
  H  H6  1  0.39672800  0.44737000  0.55160800  1.0
  H  H7  1  0.60066800  0.54988800  0.44368900  1.0
  H  H8  1  0.94707200  0.97860000  0.98658200  1.0
  O  O9  1  0.13838600  0.85129800  0.43701000  1.0
  O  O10  1  0.01995700  0.30944400  0.82948900  1.0
  O  O11  1  0.20277000  0.37370900  0.15459400  1.0
  O  O12  1  0.21226000  0.44527600  0.57358300  1.0
  O  O13  1  0.35105200  0.65924700  0.93327100  1.0
  O  O14  1  0.54070700  0.81083400  0.67575300  1.0
  O  O15  1  0.24150100  0.06412200  0.04795500  1.0
  O  O16  1  0.33258600  0.15533000  0.66884600  1.0
  O  O17  1  0.66712500  0.84604600  0.33046900  1.0
  O  O18  1  0.74581100  0.93724800  0.95061100  1.0
  O  O19  1  0.45769300  0.19143400  0.32488100  1.0
  O  O20  1  0.65139300  0.34219000  0.06868800  1.0
  O  O21  1  0.78826700  0.55652300  0.42765800  1.0
  O  O22  1  0.80392700  0.63073900  0.84423700  1.0
  O  O23  1  0.97788700  0.69192400  0.17021200  1.0
  O  O24  1  0.86165300  0.14918000  0.56304300  1.0
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