Zr3Al3Ni3H2

高熵材料 HEA

MP-ID: mp-1095560 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Zr3Al3Ni3H2

MP-ID

mp-1095560

Elements

Sites

Density

6.0247

g/cm³

Volume

146.83

Å³

Cell a

6.7570

Cell b

6.7570

Cell c

3.7134

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
15.14	5.8517	6.1	(1,0,-1,0)
23.96	3.7134	10.7	(0,0,0,1)
26.38	3.3785	29.5	(2,-1,-1,0)
28.47	3.1354	3.5	(1,0,-1,1)
30.55	2.9259	17.2	(2,0,-2,0)
35.94	2.4990	100.0	(2,-1,-1,1)
39.20	2.2982	96.3	(2,0,-2,1)
40.80	2.2117	29.5	(3,-1,-2,0)
46.56	1.9506	34.9	(3,0,-3,0)
47.87	1.9002	23.7	(3,-1,-2,1)
49.07	1.8567	25.0	(0,0,0,2)
54.31	1.6893	5.0	(4,-2,-2,0)
54.31	1.6893	2.5	(2,2,-4,0)
56.56	1.6272	6.6	(2,-1,-1,2)
56.72	1.6230	10.9	(4,-1,-3,0)
56.72	1.6230	5.4	(3,1,-4,0)
58.91	1.5677	1.7	(2,-2,0,2)
58.91	1.5677	3.4	(2,0,-2,2)
60.18	1.5376	2.9	(4,-2,-2,1)
62.45	1.4871	13.7	(4,-1,-3,1)
62.45	1.4871	6.9	(3,1,-4,1)
65.66	1.4221	4.6	(3,-2,-1,2)
65.66	1.4221	9.3	(3,-1,-2,2)
69.95	1.3448	19.1	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.64722

eV/atom

Energy/atom

-6.19364

eV/atom

Energy above Hull

0.0064

eV/atom

Uncorrected Energy

-6.1611

eV/atom

Volume/atom

13.35

Å³

c/a Ratio

0.5496

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0141

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.273

Element Family

4d-TM

Solute Fraction

0.727

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.4152

J/mol·K

Ω Parameter

0.4366

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.983%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3107

smaller = more stable mixing

VEC

4.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.215

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9904

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadaxbz aaadoifb aaadvvmy aaaeqaag aaafbgaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095560

Reference Citation

The crystal structure and related material properties of Zr3Al3Ni3H2 were obtained from the Materials Project database (MP-ID: mp-1095560, 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_Zr3Al3Ni3H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75698058
_cell_length_b   6.75698058
_cell_length_c   3.71337400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000566
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Al3Ni3H2
_chemical_formula_sum   'Zr3 Al3 Ni3 H2'
_cell_volume   146.82656561
_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
  Zr  Zr0  1  0.40607200  0.40607200  0.50000000  1.0
  Zr  Zr1  1  0.59392800  0.00000000  0.50000000  1.0
  Zr  Zr2  1  0.00000000  0.59392800  0.50000000  1.0
  Al  Al3  1  0.75298800  0.75298800  0.00000000  1.0
  Al  Al4  1  0.24701200  0.00000000  0.00000000  1.0
  Al  Al5  1  0.00000000  0.24701200  0.00000000  1.0
  Ni  Ni6  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni7  1  0.66666700  0.33333300  0.00000000  1.0
  Ni  Ni8  1  0.33333300  0.66666700  0.00000000  1.0
  H  H9  1  0.33333300  0.66666700  0.50000000  1.0
  H  H10  1  0.66666700  0.33333300  0.50000000  1.0

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