Zr10HN8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674456 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Zr10HN8

MP-ID

mp-674456

Elements

Sites

Density

7.0375

g/cm³

Volume

241.93

Å³

Cell a

5.6066

Cell b

5.6069

Cell c

8.5836

α Angle

71.48

β Angle

71.53

γ Angle

80.14

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
17.37	5.1052	1.9	(0,1,1)
17.38	5.1030	1.9	(1,0,1)
33.80	2.6517	91.4	(1,-1,-2)
33.82	2.6502	91.2	(1,0,3)
33.82	2.6501	91.2	(2,1,1)
33.82	2.6501	91.2	(0,2,0)
38.79	2.3216	100.0	(1,1,-2)
39.47	2.2828	94.0	(1,2,3)
39.48	2.2824	94.0	(2,-1,1)
56.52	1.6281	30.9	(0,1,5)
56.53	1.6280	30.9	(3,0,-1)
56.55	1.6273	30.8	(2,3,1)
56.56	1.6272	30.9	(1,-2,3)
57.05	1.6144	29.7	(1,-3,-2)
57.07	1.6137	29.7	(3,1,4)
67.04	1.3960	12.7	(2,0,-4)
67.06	1.3956	12.7	(0,1,-5)
67.07	1.3956	12.6	(3,2,-1)
67.08	1.3953	12.6	(1,3,-2)
67.98	1.3790	11.8	(0,3,5)
67.99	1.3789	11.8	(3,-2,-1)
68.00	1.3786	11.8	(2,2,6)
68.00	1.3786	11.8	(1,4,3)
68.01	1.3784	11.8	(4,0,2)

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Energy Properties

Formation Energy/atom

-1.73242

eV/atom

Energy/atom

-17.73153

eV/atom

Energy above Hull

0.0150

eV/atom

Uncorrected Energy

-17.7315

eV/atom

Volume/atom

12.73

Å³

c/a Ratio

1.5310

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

Zr · 0.526

Element Family

4d-TM

Solute Fraction

0.474

Interstitial Fraction

0.421

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8570

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1251

J/mol·K

Ω Parameter

0.0659

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.700%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8274

smaller = more stable mixing

VEC

4.263

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-124.100

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7801

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.725

Family

Zr-based Alloy

Matrix Element

Zr · 0.526

Related Tasks

Related computation task IDs (3)

aaacbxvp aaadrprt aaagbltc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674456

Reference Citation

The crystal structure and related material properties of Zr10HN8 were obtained from the Materials Project database (MP-ID: mp-674456, 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_Zr10HN8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60663600
_cell_length_b   5.60693533
_cell_length_c   8.58355344
_cell_angle_alpha   71.47731248
_cell_angle_beta   71.52798489
_cell_angle_gamma   80.14325857
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10HN8
_chemical_formula_sum   'Zr10 H1 N8'
_cell_volume   241.92561368
_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  0.63867462  0.25488668  0.94778325  1.0
  Zr  Zr1  1  0.95055236  0.73984060  0.84618543  1.0
  Zr  Zr2  1  0.04944764  0.26015940  0.15381457  1.0
  Zr  Zr3  1  0.36132538  0.74511332  0.05221675  1.0
  Zr  Zr4  1  0.45198140  0.24372407  0.34686089  1.0
  Zr  Zr5  1  0.75050523  0.75109068  0.25057056  1.0
  Zr  Zr6  1  0.85709370  0.24570054  0.55239099  1.0
  Zr  Zr7  1  0.14290630  0.75429946  0.44760901  1.0
  Zr  Zr8  1  0.24949477  0.24890932  0.74942944  1.0
  Zr  Zr9  1  0.54801860  0.75627593  0.65313911  1.0
  H  H10  1  0.50000000  0.50000000  0.50000000  1.0
  N  N11  1  0.60140902  0.99705649  0.80092407  1.0
  N  N12  1  0.29917665  0.50098612  0.90185642  1.0
  N  N13  1  0.39859098  0.00294351  0.19907593  1.0
  N  N14  1  0.70082335  0.49901388  0.09814358  1.0
  N  N15  1  0.80233247  0.00124353  0.40033954  1.0
  N  N16  1  0.10227799  0.49939369  0.29962721  1.0
  N  N17  1  0.19766753  0.99875647  0.59966046  1.0
  N  N18  1  0.89772201  0.50060631  0.70037279  1.0

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