Zr2CuH2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069520 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Zr2CuH2

MP-ID

mp-1069520

Elements

Sites

Density

6.5807

g/cm³

Volume

62.58

Å³

Cell a

6.3296

Cell b

6.3296

Cell c

6.3296

α Angle

150.17

β Angle

150.17

γ Angle

42.69

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 22)

2θ	d (Å)	I	hkl
15.03	5.8955	4.3	(1,1,-1)
28.42	3.1404	9.1	(1,0,0)
30.32	2.9477	7.9	(2,2,-2)
35.80	2.5083	100.0	(2,1,-1)
39.10	2.3038	47.0	(0,0,1)
42.11	2.1458	1.9	(1,1,0)
46.19	1.9652	5.6	(3,3,-3)
47.60	1.9103	14.8	(3,2,-2)
50.26	1.8152	8.3	(2,2,-1)
56.49	1.6291	15.9	(1,-1,1)
62.02	1.4963	4.8	(4,3,-3)
62.08	1.4951	9.3	(3,3,-2)
63.08	1.4739	3.9	(4,4,-4)
64.43	1.4461	1.8	(1,0,1)
65.46	1.4258	3.5	(3,1,-1)
68.70	1.3662	27.4	(2,1,0)
75.86	1.2542	4.8	(4,2,-2)
76.77	1.2415	8.4	(4,4,-3)
76.92	1.2395	6.6	(3,2,-1)
84.02	1.1519	4.8	(0,0,2)
88.79	1.1020	3.7	(4,3,-2)
89.72	1.0929	5.8	(5,3,-3)

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Energy Properties

Formation Energy/atom

-0.41242

eV/atom

Energy/atom

-6.00941

eV/atom

Energy above Hull

0.0484

eV/atom

Uncorrected Energy

-5.9378

eV/atom

Volume/atom

12.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0137

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.400

Element Family

4d-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

1.3447

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

62.270%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3928

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.360

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.547

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.400

Related Tasks

Related computation task IDs (5)

aaaciwfn aaadwovt aaadydtb aaaetdli aaafjdfu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069520

Reference Citation

The crystal structure and related material properties of Zr2CuH2 were obtained from the Materials Project database (MP-ID: mp-1069520, 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_Zr2CuH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32962784
_cell_length_b   6.32962784
_cell_length_c   6.32962784
_cell_angle_alpha   150.17191483
_cell_angle_beta   150.17191483
_cell_angle_gamma   42.68910924
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CuH2
_chemical_formula_sum   'Zr2 Cu1 H2'
_cell_volume   62.58198189
_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  0.63859900  0.63859900  0.00000000  1.0
  Zr  Zr1  1  0.36140100  0.36140100  0.00000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  H  H3  1  0.75000000  0.25000000  0.50000000  1.0
  H  H4  1  0.25000000  0.75000000  0.50000000  1.0

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