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Ho(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9421 · Space group: I4_1/a (#88)

Basic Information

Formula
Ho(CuO2)2
MP-ID
mp-9421
Elements
3
Sites
14
Density
7.8898
g/cm³
Volume
149.86
ų
Cell a
6.1998
Å
Cell b
6.1999
Å
Cell c
6.1995
Å
α Angle
126.22
°
β Angle
126.23
°
γ Angle
79.52
°
Space Group
I4_1/a
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.36 4.8335 22.3 (0,1,0)
18.36 4.8334 22.3 (1,0,-1)
18.36 4.8330 22.2 (0,1,-1)
18.36 4.8329 22.2 (1,0,0)
29.30 3.0483 88.3 (0,2,-1)
29.30 3.0482 88.3 (2,0,-1)
29.30 3.0480 88.3 (1,1,-2)
29.30 3.0480 88.3 (1,1,0)
31.92 2.8040 46.1 (1,-1,-1)
31.92 2.8036 46.1 (1,-1,1)
32.39 2.7644 76.2 (1,2,-1)
32.39 2.7644 76.2 (2,1,-2)
32.39 2.7643 76.2 (1,2,-2)
32.39 2.7643 76.2 (2,1,-1)
37.07 2.4255 100.0 (1,-2,0)
37.07 2.4255 100.0 (2,-1,-1)
37.07 2.4253 49.2 (1,-2,1)
37.07 2.4253 49.2 (2,-1,0)
37.07 2.4252 49.2 (1,0,-2)
37.07 2.4252 49.2 (0,1,1)
37.07 2.4250 99.9 (0,1,-2)
37.07 2.4250 100.0 (1,0,1)
37.20 2.4167 32.0 (0,2,0)
37.20 2.4167 32.0 (2,0,-2)
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Energy Properties

Formation Energy/atom
-2.08545
eV/atom
Energy/atom
-6.74087
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.1573
eV/atom
Volume/atom
10.70
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9989
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.013340
μB/ų

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
45.767%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8968
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
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.536
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9421
Reference Citation

The crystal structure and related material properties of Ho(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-9421, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ho(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19977615
_cell_length_b   6.19986099
_cell_length_c   6.19951514
_cell_angle_alpha   126.22032847
_cell_angle_beta   126.22796749
_cell_angle_gamma   79.52383880
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho(CuO2)2
_chemical_formula_sum   'Ho2 Cu4 O8'
_cell_volume   149.86094555
_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  0.00000496  0.00000341  0.00000409  1.0
  Ho  Ho1  1  0.74999504  0.24999659  0.49999591  1.0
  Cu  Cu2  1  0.37500000  0.62500000  0.25000000  1.0
  Cu  Cu3  1  0.37500000  0.12500000  0.75000000  1.0
  Cu  Cu4  1  0.37500000  0.62500000  0.75000000  1.0
  Cu  Cu5  1  0.87500000  0.62500000  0.25000000  1.0
  O  O6  1  0.74052856  0.30157044  0.14645211  1.0
  O  O7  1  0.15512890  0.59407968  0.85357422  1.0
  O  O8  1  0.00947144  0.94842956  0.35354789  1.0
  O  O9  1  0.59487110  0.65592032  0.64642578  1.0
  O  O10  1  0.05165383  0.40513672  0.06109205  1.0
  O  O11  1  0.34403768  0.99056930  0.93891147  1.0
  O  O12  1  0.40596232  0.25943070  0.56108853  1.0
  O  O13  1  0.69834617  0.84486328  0.43890795  1.0
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