Ba3Er2Cu2PtO10

高熵材料 HEA

MP-ID: mp-8837 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ba3Er2Cu2PtO10

MP-ID

mp-8837

Elements

Sites

Density

7.6971

g/cm³

Volume

265.07

Å³

Cell a

6.9200

Cell b

6.9200

Cell c

7.4991

α Angle

75.75

β Angle

75.75

γ Angle

50.08

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
16.39	5.4082	15.6	(1,1,1)
16.82	5.2699	16.6	(1,0,0)
19.64	4.5190	8.9	(1,0,1)
24.67	3.6086	15.3	(0,0,2)
25.08	3.5509	2.9	(1,1,2)
26.96	3.3072	42.7	(2,1,1)
28.27	3.1571	36.1	(1,0,2)
28.81	3.0992	12.3	(2,2,1)
30.52	2.9290	52.6	(1,-1,0)
31.67	2.8253	3.7	(1,0,-2)
32.13	2.7858	100.0	(2,1,-1)
32.32	2.7702	18.8	(2,1,2)
33.13	2.7041	6.8	(2,2,2)
34.83	2.5755	3.2	(2,0,1)
35.22	2.5481	1.8	(2,2,-1)
36.25	2.4782	1.3	(1,1,3)
37.38	2.4057	12.4	(0,0,3)
39.28	2.2937	15.9	(1,0,3)
39.63	2.2742	14.7	(1,-1,2)
39.90	2.2595	1.9	(2,0,2)
40.42	2.2316	3.2	(3,2,0)
41.13	2.1948	1.4	(2,1,3)
41.15	2.1937	5.7	(2,2,3)
41.91	2.1555	7.6	(3,2,2)

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Energy Properties

Formation Energy/atom

-2.51999

eV/atom

Energy/atom

-6.88896

eV/atom

Energy above Hull

0.0287

eV/atom

Uncorrected Energy

-6.5073

eV/atom

Volume/atom

14.73

Å³

c/a Ratio

1.0837

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2740

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5922

J/mol·K

Ω Parameter

15.7679

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.599%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0681

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7916

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadcpty aaadnfti aaadrgik aaaeufmb aaafxfzy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8837

Reference Citation

The crystal structure and related material properties of Ba3Er2Cu2PtO10 were obtained from the Materials Project database (MP-ID: mp-8837, 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_Ba3Er2Cu2PtO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92003685
_cell_length_b   6.92003685
_cell_length_c   7.49914075
_cell_angle_alpha   75.75347272
_cell_angle_beta   75.75347272
_cell_angle_gamma   50.08144949
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Er2Cu2PtO10
_chemical_formula_sum   'Ba3 Er2 Cu2 Pt1 O10'
_cell_volume   265.06755625
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.00000000  0.00000000  0.00000000  1.0
  Ba  Ba1  1  0.15403700  0.15403700  0.45493700  1.0
  Ba  Ba2  1  0.84596300  0.84596300  0.54506300  1.0
  Er  Er3  1  0.31076100  0.31076100  0.87440900  1.0
  Er  Er4  1  0.68923900  0.68923900  0.12559100  1.0
  Cu  Cu5  1  0.41109900  0.41109900  0.19728100  1.0
  Cu  Cu6  1  0.58890100  0.58890100  0.80271900  1.0
  Pt  Pt7  1  0.50000000  0.50000000  0.50000000  1.0
  O  O8  1  0.33157500  0.33157500  0.55552700  1.0
  O  O9  1  0.66842500  0.66842500  0.44447300  1.0
  O  O10  1  0.91232700  0.45569100  0.87706900  1.0
  O  O11  1  0.54430900  0.08767300  0.12293100  1.0
  O  O12  1  0.08767300  0.54430900  0.12293100  1.0
  O  O13  1  0.45569100  0.91232700  0.87706900  1.0
  O  O14  1  0.73764200  0.29843100  0.28037600  1.0
  O  O15  1  0.70156900  0.26235800  0.71962400  1.0
  O  O16  1  0.29843100  0.73764200  0.28037600  1.0
  O  O17  1  0.26235800  0.70156900  0.71962400  1.0

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