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NaBiAsCO7

High-Entropy Materials HEA

MP-ID: mp-768996 · Space group: P2_1 (#4)

Basic Information

Formula
NaBiAsCO7
MP-ID
mp-768996
Elements
5
Sites
22
Density
3.6235
g/cm³
Volume
394.93
ų
Cell a
7.2128
Å
Cell b
5.6308
Å
Cell c
9.7247
Å
α Angle
89.38
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
9.09 9.7242 100.0 (0,0,1)
15.29 5.7931 36.8 (1,0,1)
15.74 5.6305 1.2 (0,1,0)
18.12 4.8956 19.1 (0,1,1)
18.29 4.8499 30.1 (0,1,-1)
20.01 4.4383 23.0 (1,1,0)
21.94 4.0507 2.7 (1,1,1)
22.05 4.0316 7.3 (1,0,2)
22.09 4.0247 1.5 (1,1,-1)
24.05 3.6998 30.6 (0,1,2)
24.32 3.6604 16.7 (0,1,-2)
24.69 3.6064 34.3 (2,0,0)
26.36 3.3813 15.9 (2,0,1)
27.32 3.2641 9.7 (1,1,-2)
27.52 3.2414 7.6 (0,0,3)
30.79 2.9036 12.1 (2,1,1)
30.87 2.8966 1.2 (2,0,2)
30.90 2.8940 15.0 (2,1,-1)
31.70 2.8224 7.9 (0,1,3)
31.79 2.8152 14.6 (0,2,0)
32.01 2.7961 1.2 (0,1,-3)
33.03 2.7120 10.0 (0,2,1)
33.23 2.6964 1.2 (0,2,-1)
34.11 2.6283 3.1 (1,1,3)
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Energy Properties

Formation Energy/atom
-1.70910
eV/atom
Energy/atom
-6.59715
eV/atom
Energy above Hull
0.0727
eV/atom
Uncorrected Energy
-6.1600
eV/atom
Volume/atom
17.95
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
1.9841
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.005020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.091

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6408
J/mol·K
Ω Parameter
1.2158
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.309%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8166
smaller = more stable mixing
VEC
3.727
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.478
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7205
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-768996
Reference Citation

The crystal structure and related material properties of NaBiAsCO7 were obtained from the Materials Project database (MP-ID: mp-768996, 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_NaBiAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21278400
_cell_length_b   5.63077500
_cell_length_c   9.72474107
_cell_angle_alpha   89.38069981
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBiAsCO7
_chemical_formula_sum   'Na2 Bi2 As2 C2 O14'
_cell_volume   394.93332081
_cell_formula_units_Z   2
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
  Na  Na0  1  0.50937600  0.76789900  0.78917500  1.0
  Na  Na1  1  0.00937600  0.23210100  0.21082500  1.0
  Bi  Bi2  1  0.23504000  0.21086100  0.64450600  1.0
  Bi  Bi3  1  0.73504000  0.78913900  0.35549400  1.0
  As  As4  1  0.74198300  0.28067500  0.57987800  1.0
  As  As5  1  0.24198300  0.71932500  0.42012200  1.0
  C  C6  1  0.26472900  0.27761500  0.92832800  1.0
  C  C7  1  0.76472900  0.72238500  0.07167200  1.0
  O  O8  1  0.74081300  0.69397700  0.94432900  1.0
  O  O9  1  0.26466600  0.06543500  0.87359500  1.0
  O  O10  1  0.28676700  0.45998800  0.84500700  1.0
  O  O11  1  0.92638400  0.19457700  0.68069000  1.0
  O  O12  1  0.55463500  0.15613000  0.66279400  1.0
  O  O13  1  0.26298900  0.82115800  0.58807800  1.0
  O  O14  1  0.71476800  0.58434300  0.56747400  1.0
  O  O15  1  0.21476800  0.41565700  0.43252600  1.0
  O  O16  1  0.76298900  0.17884200  0.41192200  1.0
  O  O17  1  0.05463500  0.84387000  0.33720600  1.0
  O  O18  1  0.42638400  0.80542300  0.31931000  1.0
  O  O19  1  0.78676700  0.54001200  0.15499300  1.0
  O  O20  1  0.76466600  0.93456500  0.12640500  1.0
  O  O21  1  0.24081300  0.30602300  0.05567100  1.0
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