Ba4Sm2Cu2O9

高熵材料 HEA

MP-ID: mp-636383 · Space group: P-4n2 (#118)

Materials Project API

Basic Information

Formula

Ba4Sm2Cu2O9

MP-ID

mp-636383

Elements

Sites

Density

6.5879

g/cm³

Volume

565.18

Å³

Cell a

12.0511

Cell b

12.0511

Cell c

3.8917

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4n2

Point Group

-42m

Crystal System

Tetragonal

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
10.38	8.5214	11.7	(1,1,0)
23.34	3.8109	2.2	(3,1,0)
24.03	3.7034	9.8	(1,0,1)
25.16	3.5400	3.9	(1,1,1)
26.67	3.3424	21.5	(3,2,0)
28.29	3.1551	3.6	(2,1,1)
29.65	3.0128	38.5	(4,0,0)
30.59	2.9228	7.5	(4,1,0)
31.13	2.8734	100.0	(2,2,1)
31.50	2.8405	5.0	(3,3,0)
35.40	2.5356	5.2	(3,2,1)
37.31	2.4102	5.3	(4,3,0)
38.08	2.3634	10.9	(5,1,0)
38.52	2.3371	2.7	(4,1,1)
39.27	2.2943	14.6	(3,3,1)
42.43	2.1304	12.5	(4,4,0)
44.20	2.0491	23.9	(4,3,1)
44.87	2.0201	3.4	(5,1,1)
45.80	1.9812	1.3	(6,1,0)
46.68	1.9458	14.1	(0,0,2)
51.78	1.7656	2.8	(6,1,1)
53.55	1.7113	14.7	(6,2,1)
53.79	1.7043	10.3	(7,1,0)
54.13	1.6943	10.6	(5,4,1)

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Energy Properties

Formation Energy/atom

-2.73702

eV/atom

Energy/atom

-6.84544

eV/atom

Energy above Hull

0.0127

eV/atom

Uncorrected Energy

-6.4817

eV/atom

Volume/atom

16.62

Å³

c/a Ratio

0.3229

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0881

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.529

Element Family

Metalloid-Nonmetal

Solute Fraction

0.471

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1807

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8163

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.496%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1474

smaller = more stable mixing

VEC

4.588

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8517

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadbuxv aaadqdrt aaadveiv aaaeplzu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-636383

Reference Citation

The crystal structure and related material properties of Ba4Sm2Cu2O9 were obtained from the Materials Project database (MP-ID: mp-636383, 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_Ba4Sm2Cu2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.05105200
_cell_length_b   12.05105200
_cell_length_c   3.89166400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Sm2Cu2O9
_chemical_formula_sum   'Ba8 Sm4 Cu4 O18'
_cell_volume   565.17801240
_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
  Ba  Ba0  1  0.17198800  0.11327100  0.25910100  1.0
  Ba  Ba1  1  0.61327100  0.67198800  0.24089900  1.0
  Ba  Ba2  1  0.82801200  0.88672900  0.25910100  1.0
  Ba  Ba3  1  0.88672900  0.17198800  0.74089900  1.0
  Ba  Ba4  1  0.11327100  0.82801200  0.74089900  1.0
  Ba  Ba5  1  0.32801200  0.61327100  0.75910100  1.0
  Ba  Ba6  1  0.67198800  0.38672900  0.75910100  1.0
  Ba  Ba7  1  0.38672900  0.32801200  0.24089900  1.0
  Sm  Sm8  1  0.38953100  0.88953100  0.25000000  1.0
  Sm  Sm9  1  0.61046900  0.11046900  0.25000000  1.0
  Sm  Sm10  1  0.88953100  0.61046900  0.75000000  1.0
  Sm  Sm11  1  0.11046900  0.38953100  0.75000000  1.0
  Cu  Cu12  1  0.40319400  0.09680600  0.75000000  1.0
  Cu  Cu13  1  0.09680600  0.59680600  0.25000000  1.0
  Cu  Cu14  1  0.59680600  0.90319400  0.75000000  1.0
  Cu  Cu15  1  0.90319400  0.40319400  0.25000000  1.0
  O  O16  1  0.97504600  0.70808200  0.24969800  1.0
  O  O17  1  0.29191800  0.97504600  0.75030200  1.0
  O  O18  1  0.20808200  0.47504600  0.25030200  1.0
  O  O19  1  0.24275200  0.25724800  0.75000000  1.0
  O  O20  1  0.79191800  0.52495400  0.25030200  1.0
  O  O21  1  0.74275200  0.24275200  0.25000000  1.0
  O  O22  1  0.25724800  0.75724800  0.25000000  1.0
  O  O23  1  0.70808200  0.02495400  0.75030200  1.0
  O  O24  1  0.59093600  0.90906400  0.25000000  1.0
  O  O25  1  0.40906400  0.09093600  0.25000000  1.0
  O  O26  1  0.00000000  0.00000000  0.50000000  1.0
  O  O27  1  0.90906400  0.40906400  0.75000000  1.0
  O  O28  1  0.52495400  0.20808200  0.74969800  1.0
  O  O29  1  0.09093600  0.59093600  0.75000000  1.0
  O  O30  1  0.50000000  0.50000000  0.00000000  1.0
  O  O31  1  0.75724800  0.74275200  0.75000000  1.0
  O  O32  1  0.47504600  0.79191800  0.74969800  1.0
  O  O33  1  0.02495400  0.29191800  0.24969800  1.0

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