BaNiCl3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1096852 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

BaNiCl3

MP-ID

mp-1096852

Elements

Sites

Density

4.3815

g/cm³

Volume

229.19

Å³

Cell a

6.9428

Cell b

6.9428

Cell c

5.4905

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
14.73	6.0126	2.2	(1,0,-1,0)
21.92	4.0544	43.8	(1,0,-1,1)
25.66	3.4714	41.8	(2,-1,-1,0)
25.66	3.4714	20.9	(1,1,-2,0)
29.72	3.0063	5.1	(2,0,-2,0)
32.62	2.7453	13.2	(0,0,0,2)
34.00	2.6369	100.0	(2,0,-2,1)
35.96	2.4973	27.8	(1,0,-1,2)
41.96	2.1533	1.6	(2,-1,-1,2)
43.08	2.0998	19.1	(3,-1,-2,1)
44.70	2.0272	35.4	(2,0,-2,2)
45.24	2.0042	4.6	(3,-3,0,0)
45.24	2.0042	9.1	(3,0,-3,0)
52.25	1.7509	4.8	(1,0,-1,3)
52.26	1.7506	15.1	(3,-1,-2,2)
52.74	1.7357	28.3	(4,-2,-2,0)
57.78	1.5956	7.3	(4,-1,-3,1)
59.10	1.5633	18.1	(2,0,-2,3)
63.40	1.4671	10.2	(4,-2,-2,2)
64.25	1.4498	14.0	(4,0,-4,1)
65.48	1.4254	5.8	(3,-1,-2,3)
65.49	1.4253	9.4	(4,-1,-3,2)
68.34	1.3726	4.2	(0,0,0,4)
70.38	1.3378	3.4	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-1.80168

eV/atom

Energy/atom

-4.45062

eV/atom

Energy above Hull

0.2903

eV/atom

Uncorrected Energy

-4.0822

eV/atom

Volume/atom

22.92

Å³

c/a Ratio

0.7908

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.882%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9206

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadaxey aaaduoxm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1096852

Reference Citation

The crystal structure and related material properties of BaNiCl3 were obtained from the Materials Project database (MP-ID: mp-1096852, 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_BaNiCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94274651
_cell_length_b   6.94274651
_cell_length_c   5.49049700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000489
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiCl3
_chemical_formula_sum   'Ba2 Ni2 Cl6'
_cell_volume   229.19486690
_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  0.66666700  0.33333300  0.74814800  1.0
  Ba  Ba1  1  0.33333300  0.66666700  0.24814800  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.48861800  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.98861800  1.0
  Cl  Cl4  1  0.82787800  0.17212200  0.23857900  1.0
  Cl  Cl5  1  0.65575600  0.82787800  0.73857900  1.0
  Cl  Cl6  1  0.17212200  0.34424400  0.73857900  1.0
  Cl  Cl7  1  0.82787800  0.65575600  0.23857900  1.0
  Cl  Cl8  1  0.17212200  0.82787800  0.73857900  1.0
  Cl  Cl9  1  0.34424400  0.17212200  0.23857900  1.0

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