BaNi9P5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

BaNi9P5

MP-ID

mp-3202

Elements

Sites

Density

6.9524

g/cm³

Volume

391.91

Å³

Cell a

6.4673

Cell b

6.4673

Cell c

10.8192

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.82	5.6011	8.7	(0,1,-1,0)
15.82	5.6011	8.7	(1,0,-1,0)
15.82	5.6008	8.7	(1,-1,0,0)
16.39	5.4096	4.0	(0,0,0,2)
22.85	3.8911	22.6	(1,0,-1,2)
22.85	3.8911	11.3	(0,1,-1,-2)
22.85	3.8911	11.3	(1,0,-1,-2)
22.86	3.8910	22.6	(1,-1,0,2)
27.58	3.2338	2.9	(1,1,-2,0)
27.58	3.2337	2.9	(1,-2,1,0)
27.58	3.2337	2.9	(2,-1,-1,0)
29.46	3.0322	20.9	(1,0,-1,3)
29.46	3.0322	10.5	(0,1,-1,-3)
29.46	3.0322	10.5	(1,0,-1,-3)
29.46	3.0322	10.5	(1,-1,0,3)
29.46	3.0322	10.5	(1,-1,0,-3)
31.96	2.8005	56.2	(0,2,-2,0)
31.96	2.8005	56.2	(2,0,-2,0)
31.96	2.8004	56.2	(2,-2,0,0)
32.25	2.7757	33.3	(1,1,-2,2)
32.25	2.7757	33.3	(1,1,-2,-2)
32.25	2.7756	100.0	(2,-1,-1,2)
32.25	2.7756	33.3	(2,-1,-1,-2)
33.04	2.7112	2.0	(0,2,-2,1)

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Energy Properties

Formation Energy/atom

-0.66681

eV/atom

Energy/atom

-6.06798

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.6455

eV/atom

Volume/atom

13.06

Å³

c/a Ratio

1.6729

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8532

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0938

J/mol·K

Ω Parameter

0.3574

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.783%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3080

smaller = more stable mixing

VEC

7.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7766

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.758

Family

Ni-based Alloy

Matrix Element

Ni · 0.600

Related Tasks

Related computation task IDs (5)

aaadopmn aaaduofr aaaeqkcs aaafblrj aaagaiuy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202

Reference Citation

The crystal structure and related material properties of BaNi9P5 were obtained from the Materials Project database (MP-ID: mp-3202, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_BaNi9P5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46731816
_cell_length_b   6.46732191
_cell_length_c   10.81923076
_cell_angle_alpha   89.99999413
_cell_angle_beta   89.99995471
_cell_angle_gamma   119.99658501
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNi9P5
_chemical_formula_sum   'Ba2 Ni18 P10'
_cell_volume   391.91389779
_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
  Ba  Ba0  1  -0.00000021  -0.00000016  0.49995497  1.0
  Ba  Ba1  1  -0.00000010  0.00000003  0.00004514  1.0
  Ni  Ni2  1  0.46440936  0.92882275  0.89245671  1.0
  Ni  Ni3  1  0.92880278  0.46439904  0.10766638  1.0
  Ni  Ni4  1  0.53559731  0.07119042  0.10766397  1.0
  Ni  Ni5  1  0.07118064  0.53559281  0.60754411  1.0
  Ni  Ni6  1  0.20334331  0.40668468  0.25001004  1.0
  Ni  Ni7  1  0.79666005  0.20333828  0.74998896  1.0
  Ni  Ni8  1  0.40667072  0.20333524  0.74998607  1.0
  Ni  Ni9  1  0.59331496  0.79665784  0.25001317  1.0
  Ni  Ni10  1  0.20334724  0.79665404  0.25000981  1.0
  Ni  Ni11  1  0.79666421  0.59332973  0.74998957  1.0
  Ni  Ni12  1  0.46440448  0.92881423  0.60754642  1.0
  Ni  Ni13  1  0.53559222  0.46440827  0.39233231  1.0
  Ni  Ni14  1  0.92880574  0.46440027  0.39233525  1.0
  Ni  Ni15  1  0.07118336  0.53559390  0.89245391  1.0
  Ni  Ni16  1  0.46441862  0.53558202  0.89245540  1.0
  Ni  Ni17  1  0.53560207  0.07119919  0.39233294  1.0
  Ni  Ni18  1  0.53558813  0.46441145  0.10766502  1.0
  Ni  Ni19  1  0.46441498  0.53558468  0.60754696  1.0
  P  P20  1  0.17586377  0.35173662  0.74999385  1.0
  P  P21  1  0.82414850  0.17585199  0.25000366  1.0
  P  P22  1  0.17586766  0.82413198  0.74999635  1.0
  P  P23  1  0.82415229  0.64829532  0.25000629  1.0
  P  P24  1  0.33333240  0.66666570  0.43901648  1.0
  P  P25  1  0.66666523  0.33333288  0.93907793  1.0
  P  P26  1  0.66666721  0.33333412  0.56093030  1.0
  P  P27  1  0.33333482  0.66666712  0.06097509  1.0
  P  P28  1  0.35170370  0.17584705  0.25000480  1.0
  P  P29  1  0.64826355  0.82413652  0.74999513  1.0

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