Dy(CuO2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-9420 · Space group: I4_1/a (#88)

Materials Project API

Basic Information

Formula

Dy(CuO2)2

MP-ID

mp-9420

Elements

Sites

Density

7.7700

g/cm³

Volume

151.13

Å³

Cell a

6.2160

Cell b

6.2160

Cell c

6.2171

α Angle

126.20

β Angle

126.22

γ Angle

79.53

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
18.30	4.8479	20.4	(0,1,0)
18.30	4.8477	20.4	(1,0,-1)
18.31	4.8462	20.3	(1,0,0)
18.31	4.8461	20.3	(0,1,-1)
29.21	3.0571	86.7	(1,1,0)
29.21	3.0570	86.7	(1,1,-2)
29.22	3.0562	86.7	(0,2,-1)
29.22	3.0562	86.7	(2,0,-1)
31.82	2.8127	44.8	(1,-1,-1)
31.83	2.8114	44.8	(1,-1,1)
32.30	2.7719	75.4	(1,2,-1)
32.30	2.7718	75.4	(2,1,-2)
32.30	2.7716	75.3	(2,1,-1)
32.30	2.7715	75.3	(1,2,-2)
36.95	2.4331	100.0	(0,1,1)
36.95	2.4330	100.0	(1,0,-2)
36.96	2.4324	48.9	(1,0,1)
36.96	2.4324	48.9	(0,1,-2)
36.96	2.4322	48.9	(1,-2,0)
36.96	2.4322	48.9	(2,-1,-1)
36.97	2.4316	99.8	(2,-1,0)
36.97	2.4316	99.8	(1,-2,1)
37.09	2.4239	32.2	(0,2,0)
37.09	2.4239	32.2	(2,0,-2)

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Energy Properties

Formation Energy/atom

-2.08191

eV/atom

Energy/atom

-6.74028

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.0261

eV/atom

Volume/atom

10.80

Å³

c/a Ratio

1.0002

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9988

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.013230

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

0.8991

smaller = more stable mixing

VEC

6.857

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)

aaadnmox aaadstjr aaaelqtt aaaetwne aaafyhqa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9420

Reference Citation

The crystal structure and related material properties of Dy(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-9420, 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_Dy(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21595139
_cell_length_b   6.21598759
_cell_length_c   6.21705057
_cell_angle_alpha   126.19777019
_cell_angle_beta   126.22466174
_cell_angle_gamma   79.52768432
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy(CuO2)2
_chemical_formula_sum   'Dy2 Cu4 O8'
_cell_volume   151.13186331
_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
  Dy  Dy0  1  0.00000404  0.00000606  0.00000075  1.0
  Dy  Dy1  1  0.74999596  0.24999394  0.49999925  1.0
  Cu  Cu2  1  0.87500000  0.62500000  0.25000000  1.0
  Cu  Cu3  1  0.37500000  0.62500000  0.75000000  1.0
  Cu  Cu4  1  0.37500000  0.12500000  0.75000000  1.0
  Cu  Cu5  1  0.37500000  0.62500000  0.25000000  1.0
  O  O6  1  0.40697018  0.84336241  0.14606883  1.0
  O  O7  1  0.69729221  0.26091616  0.85395166  1.0
  O  O8  1  0.34302982  0.40663759  0.35393117  1.0
  O  O9  1  0.05270779  0.98908384  0.64604834  1.0
  O  O10  1  0.01095726  0.65686677  0.06347101  1.0
  O  O11  1  0.59340198  0.94750006  0.93653691  1.0
  O  O12  1  0.15659802  0.30249994  0.56346309  1.0
  O  O13  1  0.73904274  0.59313323  0.43652899  1.0

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