Ho2CuO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-754263 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Ho2CuO4

MP-ID

mp-754263

Elements

Sites

Density

8.5471

g/cm³

Volume

177.73

Å³

Cell a

6.5203

Cell b

6.5203

Cell c

5.4787

α Angle

90.00

β Angle

90.00

γ Angle

130.27

Space Group

Cmce

Point Group

mmm

Crystal System

Orthorhombic

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
14.98	5.9158	2.7	(1,-1,0)
24.16	3.6832	19.6	(1,0,1)
30.22	2.9579	2.0	(2,-2,0)
32.39	2.7643	100.0	(2,-1,1)
32.66	2.7418	18.7	(1,1,0)
32.69	2.7394	18.6	(0,0,2)
45.09	2.0108	6.8	(3,-1,0)
45.11	2.0098	6.8	(2,-2,2)
46.03	1.9719	8.5	(3,-3,0)
46.88	1.9379	23.8	(1,1,2)
53.41	1.7156	1.9	(2,1,1)
53.45	1.7144	1.9	(1,0,3)
56.80	1.6210	2.3	(3,-1,2)
57.57	1.6009	8.9	(4,-2,0)
57.59	1.6004	8.9	(3,-3,2)
58.11	1.5873	19.8	(3,0,1)
58.15	1.5863	19.8	(2,-1,3)
59.68	1.5493	5.7	(4,-3,1)
67.80	1.3822	9.9	(4,-2,2)
68.44	1.3709	3.5	(2,2,0)
68.51	1.3697	3.5	(0,0,4)
73.78	1.2843	1.2	(2,1,3)
76.52	1.2450	5.8	(5,-4,1)
77.79	1.2277	7.4	(3,0,3)

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Energy Properties

Formation Energy/atom

-3.11748

eV/atom

Energy/atom

-7.84411

eV/atom

Energy above Hull

0.0287

eV/atom

Uncorrected Energy

-7.4515

eV/atom

Volume/atom

12.69

Å³

c/a Ratio

0.8403

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.968%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0047

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.490

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaabzgke aaadbbrk aaaduqdo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754263

Reference Citation

The crystal structure and related material properties of Ho2CuO4 were obtained from the Materials Project database (MP-ID: mp-754263, 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_Ho2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52028283
_cell_length_b   6.52028283
_cell_length_c   5.47871500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   130.26684853
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2CuO4
_chemical_formula_sum   'Ho4 Cu2 O8'
_cell_volume   177.72980737
_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
  Ho  Ho0  1  0.65495100  0.34504900  0.00000000  1.0
  Ho  Ho1  1  0.34504900  0.65495100  0.00000000  1.0
  Ho  Ho2  1  0.84504900  0.15495100  0.50000000  1.0
  Ho  Ho3  1  0.15495100  0.84504900  0.50000000  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.69497300  0.69497300  0.19542600  1.0
  O  O7  1  0.51073200  0.01073200  0.25000000  1.0
  O  O8  1  0.01073200  0.51073200  0.25000000  1.0
  O  O9  1  0.19497300  0.19497300  0.30457400  1.0
  O  O10  1  0.80502700  0.80502700  0.69542600  1.0
  O  O11  1  0.98926800  0.48926800  0.75000000  1.0
  O  O12  1  0.48926800  0.98926800  0.75000000  1.0
  O  O13  1  0.30502700  0.30502700  0.80457400  1.0

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