Ba(NiAs)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1070400 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ba(NiAs)2

MP-ID

mp-1070400

Elements

Sites

Density

6.6508

g/cm³

Volume

101.01

Å³

Cell a

6.5564

Cell b

6.5564

Cell c

4.1507

α Angle

72.12

β Angle

72.12

γ Angle

36.75

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

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
15.05	5.8877	15.3	(1,1,0)
22.64	3.9276	4.2	(0,0,1)
22.79	3.9014	2.1	(1,1,1)
22.80	3.8999	6.1	(1,0,0)
30.36	2.9438	17.0	(2,2,0)
30.52	2.9287	33.0	(1,0,1)
31.20	2.8671	42.4	(1,1,-1)
31.43	2.8462	100.0	(2,1,0)
31.54	2.8368	60.5	(2,2,1)
34.09	2.6301	47.2	(1,0,-1)
34.30	2.6144	32.3	(2,1,1)
43.42	2.0841	6.8	(2,1,-1)
43.61	2.0752	40.7	(1,1,2)
43.76	2.0685	3.7	(3,2,1)
43.81	2.0666	42.9	(1,-1,0)
44.01	2.0577	4.4	(2,2,-1)
44.27	2.0462	4.5	(3,2,0)
46.26	1.9626	4.7	(3,3,0)
46.56	1.9507	1.5	(2,2,2)
46.58	1.9500	1.5	(2,0,0)
49.85	1.8293	5.6	(2,1,2)
53.77	1.7047	2.0	(1,1,-2)
54.23	1.6914	6.2	(3,1,0)
54.36	1.6877	4.0	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.65269

eV/atom

Energy/atom

-5.21659

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-16.6905

eV/atom

Volume/atom

20.20

Å³

c/a Ratio

0.6331

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.714%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4775

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.553

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Related Tasks

Related computation task IDs (5)

aaadmqav aaaemciq aaaeujtk aaafawgf aaafwyaf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1070400

Reference Citation

The crystal structure and related material properties of Ba(NiAs)2 were obtained from the Materials Project database (MP-ID: mp-1070400, 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_Ba(NiAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55639863
_cell_length_b   6.55639863
_cell_length_c   4.15071766
_cell_angle_alpha   72.12271604
_cell_angle_beta   72.12271604
_cell_angle_gamma   36.74625845
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(NiAs)2
_chemical_formula_sum   'Ba1 Ni2 As2'
_cell_volume   101.00749341
_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
  Ba  Ba0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.75071210  0.75071210  0.77873648  1.0
  Ni  Ni2  1  0.24928790  0.24928790  0.22126352  1.0
  As  As3  1  0.34216590  0.34216590  0.63794241  1.0
  As  As4  1  0.65783410  0.65783410  0.36205759  1.0

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