Zr2CoH5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-643923 · Space group: P4/ncc (#130)

Materials Project API

Basic Information

Formula

Zr2CoH5

MP-ID

mp-643923

Elements

Sites

Density

5.9857

g/cm³

Volume

273.45

Å³

Cell a

6.9314

Cell b

6.9314

Cell c

5.6916

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/ncc

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
31.44	2.8458	10.0	(0,0,2)
32.90	2.7223	100.0	(2,1,1)
36.51	2.4610	24.1	(1,1,2)
36.67	2.4506	8.9	(2,2,0)
41.04	2.1993	28.1	(2,0,2)
41.18	2.1919	33.0	(3,1,0)
52.71	1.7365	1.9	(3,1,2)
56.31	1.6338	4.0	(3,3,0)
56.90	1.6182	20.5	(2,1,3)
57.13	1.6123	15.8	(4,1,1)
59.66	1.5499	5.5	(4,2,0)
62.78	1.4801	11.2	(4,0,2)
65.61	1.4229	4.8	(0,0,4)
65.93	1.4169	18.7	(3,3,2)
75.57	1.2582	6.5	(4,1,3)
75.77	1.2554	10.2	(5,2,1)
77.59	1.2305	1.7	(2,2,4)
77.88	1.2266	3.3	(5,1,2)
77.98	1.2253	1.6	(4,4,0)
80.47	1.1935	8.5	(3,1,4)
80.86	1.1887	2.7	(5,3,0)
83.72	1.1552	4.7	(6,0,0)

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Energy Properties

Formation Energy/atom

-0.52743

eV/atom

Energy/atom

-5.67801

eV/atom

Energy above Hull

0.0317

eV/atom

Uncorrected Energy

-5.5661

eV/atom

Volume/atom

8.55

Å³

c/a Ratio

0.8211

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3891

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.625

Element Family

Alkali-AlkEarth

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

1.1125

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

84.993%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3684

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.125

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.579

Family

H-rich Multi-Component

Matrix Element

H · 0.625

Related Tasks

Related computation task IDs (5)

aaachrxe aaaddbcw aaadwksl aaaetdda aaafslig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643923

Reference Citation

The crystal structure and related material properties of Zr2CoH5 were obtained from the Materials Project database (MP-ID: mp-643923, 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_Zr2CoH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93140200
_cell_length_b   6.93140200
_cell_length_c   5.69157400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CoH5
_chemical_formula_sum   'Zr8 Co4 H20'
_cell_volume   273.44788045
_cell_formula_units_Z   4
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  0.66142200  0.33857800  0.25000000  1.0
  Zr  Zr1  1  0.66142200  0.66142200  0.75000000  1.0
  Zr  Zr2  1  0.33857800  0.33857800  0.75000000  1.0
  Zr  Zr3  1  0.33857800  0.66142200  0.25000000  1.0
  Zr  Zr4  1  0.83857800  0.16142200  0.75000000  1.0
  Zr  Zr5  1  0.83857800  0.83857800  0.25000000  1.0
  Zr  Zr6  1  0.16142200  0.16142200  0.25000000  1.0
  Zr  Zr7  1  0.16142200  0.83857800  0.75000000  1.0
  Co  Co8  1  0.50000000  0.00000000  0.49032100  1.0
  Co  Co9  1  0.50000000  0.00000000  0.99032100  1.0
  Co  Co10  1  0.00000000  0.50000000  0.50967900  1.0
  Co  Co11  1  0.00000000  0.50000000  0.00967900  1.0
  H  H12  1  0.00000000  0.00000000  0.50000000  1.0
  H  H13  1  0.00000000  0.00000000  0.00000000  1.0
  H  H14  1  0.50000000  0.50000000  0.00000000  1.0
  H  H15  1  0.50000000  0.50000000  0.50000000  1.0
  H  H16  1  0.28639800  0.91608600  0.42799700  1.0
  H  H17  1  0.28639800  0.08391400  0.92799700  1.0
  H  H18  1  0.71360200  0.91608600  0.92799700  1.0
  H  H19  1  0.71360200  0.08391400  0.42799700  1.0
  H  H20  1  0.41608600  0.78639800  0.92799700  1.0
  H  H21  1  0.41608600  0.21360200  0.42799700  1.0
  H  H22  1  0.58391400  0.78639800  0.42799700  1.0
  H  H23  1  0.58391400  0.21360200  0.92799700  1.0
  H  H24  1  0.21360200  0.58391400  0.57200300  1.0
  H  H25  1  0.21360200  0.41608600  0.07200300  1.0
  H  H26  1  0.78639800  0.58391400  0.07200300  1.0
  H  H27  1  0.78639800  0.41608600  0.57200300  1.0
  H  H28  1  0.08391400  0.71360200  0.07200300  1.0
  H  H29  1  0.08391400  0.28639800  0.57200300  1.0
  H  H30  1  0.91608600  0.71360200  0.57200300  1.0
  H  H31  1  0.91608600  0.28639800  0.07200300  1.0

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