Sm(CuO2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-9417 · Space group: I4_1/a (#88)

Materials Project API

Basic Information

Formula

Sm(CuO2)2

MP-ID

mp-9417

Elements

Sites

Density

7.1648

g/cm³

Volume

158.27

Å³

Cell a

5.6892

Cell b

5.7728

Cell c

6.2671

α Angle

116.75

β Angle

116.31

γ Angle

91.31

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
17.91	4.9521	13.7	(0,1,0)
17.91	4.9515	13.7	(0,1,-1)
18.11	4.8990	12.1	(1,0,0)
18.11	4.8984	12.2	(1,0,-1)
28.59	3.1223	78.6	(1,-1,1)
28.59	3.1222	78.6	(1,-1,-1)
28.98	3.0810	77.5	(1,1,0)
28.99	3.0805	77.4	(1,1,-2)
30.99	2.8857	36.8	(0,2,-1)
31.46	2.8438	39.4	(2,0,-1)
31.87	2.8078	70.4	(0,1,1)
31.88	2.8075	70.4	(0,1,-2)
31.99	2.7980	68.4	(1,0,1)
31.99	2.7977	68.4	(1,0,-2)
35.80	2.5080	100.0	(1,-2,0)
35.80	2.5080	100.0	(1,-2,1)
36.11	2.4873	47.0	(2,-1,0)
36.11	2.4872	47.0	(2,-1,-1)
36.28	2.4761	34.6	(0,2,0)
36.29	2.4758	34.6	(0,2,-2)
36.44	2.4653	46.4	(1,2,-1)
36.45	2.4651	46.4	(1,2,-2)
36.69	2.4495	30.7	(2,0,0)
36.69	2.4492	30.7	(2,0,-2)

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Energy Properties

Formation Energy/atom

-2.04706

eV/atom

Energy/atom

-6.71975

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.6623

eV/atom

Volume/atom

11.31

Å³

c/a Ratio

1.1016

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9951

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.012610

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

47.806%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9108

smaller = more stable mixing

VEC

6.286

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)

aaadnajq aaadsvye aaaelorl aaaetwoi aaafiozj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9417

Reference Citation

The crystal structure and related material properties of Sm(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-9417, 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_Sm(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68916184
_cell_length_b   5.77280623
_cell_length_c   6.26711602
_cell_angle_alpha   116.75006077
_cell_angle_beta   116.31275152
_cell_angle_gamma   91.30862308
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm(CuO2)2
_chemical_formula_sum   'Sm2 Cu4 O8'
_cell_volume   158.27130729
_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
  Sm  Sm0  1  0.87462364  0.12462511  0.74927547  1.0
  Sm  Sm1  1  0.12537636  0.87537489  0.25072453  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu4  1  -0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.71301194  0.52747966  0.85513055  1.0
  O  O7  1  0.14218033  0.82761397  0.85513808  1.0
  O  O8  1  0.28698806  0.47252034  0.14486945  1.0
  O  O9  1  0.85781967  0.17238603  0.14486192  1.0
  O  O10  1  0.53742087  0.14050383  0.34866345  1.0
  O  O11  1  0.81123455  0.70817719  0.34860112  1.0
  O  O12  1  0.18876545  0.29182281  0.65139888  1.0
  O  O13  1  0.46257913  0.85949617  0.65133655  1.0

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