Ho(CuO2)2

高熵材料 HEA 传统材料 TRA

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

Materials Project API

Basic Information

Formula

Ho(CuO2)2

MP-ID

mp-9421

Elements

Sites

Density

7.8898

g/cm³

Volume

149.86

Å³

Cell a

6.1998

Cell b

6.1999

Cell c

6.1995

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

Stability

Yes

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
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

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9989

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.013340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

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

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnmst aaadsqdm aaaelnie aaaetxqi aaafcfna

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

3D Crystal Structure Rendering

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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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