Ba4NiRh3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3202276 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Ba4NiRh3

MP-ID

mp-3202276

Elements

Sites

Density

5.3491

g/cm³

Volume

284.58

Å³

Cell a

4.3677

Cell b

4.3677

Cell c

17.2255

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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
5.13	17.2255	2.9	(0,0,0,1)
10.27	8.6127	100.0	(0,0,0,2)
20.63	4.3064	2.2	(0,0,0,4)
23.52	3.7825	5.3	(1,0,-1,0)
24.09	3.6945	16.6	(1,0,-1,1)
25.72	3.4633	6.7	(1,0,-1,2)
28.25	3.1587	68.0	(1,0,-1,3)
31.15	2.8709	4.2	(0,0,0,6)
31.48	2.8419	38.9	(1,0,-1,4)
35.24	2.5470	48.5	(1,0,-1,5)
39.40	2.2868	2.5	(1,-1,0,6)
39.40	2.2868	1.2	(1,0,-1,6)
41.34	2.1838	16.6	(1,-2,1,0)
41.34	2.1838	33.1	(2,-1,-1,0)
41.96	2.1532	15.4	(0,0,0,8)
42.71	2.1169	18.2	(2,-1,-1,2)
43.89	2.0627	1.5	(1,0,-1,7)
46.63	1.9477	1.1	(2,-1,-1,4)
48.42	1.8800	1.7	(2,-2,0,1)
48.66	1.8713	1.3	(1,0,-1,8)
50.83	1.7963	13.0	(2,0,-2,3)
52.66	1.7381	1.8	(1,-2,1,6)
52.66	1.7381	3.7	(2,-1,-1,6)
52.87	1.7316	8.9	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.13057

eV/atom

Energy/atom

-23.92916

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9292

eV/atom

Volume/atom

35.57

Å³

c/a Ratio

3.9438

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2476

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

5.2058

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.163%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6586

smaller = more stable mixing

VEC

5.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.419

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahafcm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202276

Reference Citation

The crystal structure and related material properties of Ba4NiRh3 were obtained from the Materials Project database (MP-ID: mp-3202276, 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

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Raw CIF Data

# generated using pymatgen
data_Ba4NiRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36768631
_cell_length_b   4.36768673
_cell_length_c   17.22547840
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000421
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4NiRh3
_chemical_formula_sum   'Ba4 Ni1 Rh3'
_cell_volume   284.58029590
_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  0.66666700  0.33333400  0.12602841  1.0
  Ba  Ba1  1  0.66666700  0.33333400  0.37397159  1.0
  Ba  Ba2  1  0.33333400  0.66666800  0.63155855  1.0
  Ba  Ba3  1  0.33333400  0.66666800  0.86844145  1.0
  Ni  Ni4  1  0.66666700  0.33333400  0.75000000  1.0
  Rh  Rh5  1  0.00000000  0.00000000  0.25000000  1.0
  Rh  Rh6  1  0.33333400  0.66666800  0.25000000  1.0
  Rh  Rh7  1  0.00000000  0.00000000  0.75000000  1.0

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