BaMg6CuO8

高熵材料 HEA

MP-ID: mp-1032324 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

BaMg6CuO8

MP-ID

mp-1032324

Elements

Sites

Density

4.1572

g/cm³

Volume

189.61

Å³

Cell a

9.3011

Cell b

4.5151

Cell c

4.5151

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

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
9.51	9.3011	83.2	(1,0,0)
19.08	4.6505	36.1	(2,0,0)
19.66	4.5151	10.1	(0,1,0)
21.88	4.0618	14.8	(1,1,0)
27.53	3.2395	9.3	(2,1,0)
27.95	3.1927	25.0	(0,1,1)
28.80	3.1004	29.6	(3,0,0)
29.58	3.0197	46.6	(1,1,1)
34.06	2.6321	64.1	(2,1,1)
35.11	2.5558	5.3	(3,1,0)
38.72	2.3253	45.9	(4,0,0)
39.93	2.2576	100.0	(0,2,0)
40.56	2.2242	13.9	(3,1,1)
41.15	2.1939	11.2	(1,2,0)
43.79	2.0672	2.2	(4,1,0)
44.62	2.0309	15.8	(2,2,0)
44.89	2.0192	2.4	(0,2,1)
45.99	1.9733	4.2	(1,2,1)
48.43	1.8796	12.2	(4,1,1)
49.19	1.8522	3.8	(2,2,1)
49.98	1.8250	23.7	(3,2,0)
53.26	1.7200	1.3	(5,1,0)
54.21	1.6920	3.2	(3,2,1)
56.84	1.6197	53.5	(4,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.39451

eV/atom

Energy/atom

-5.85605

eV/atom

Energy above Hull

0.3822

eV/atom

Uncorrected Energy

-5.5126

eV/atom

Volume/atom

11.85

Å³

c/a Ratio

0.4854

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7778

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

4.9011

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.281%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0697

smaller = more stable mixing

VEC

3.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.938

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgtcu aaacgtfq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032324

Reference Citation

The crystal structure and related material properties of BaMg6CuO8 were obtained from the Materials Project database (MP-ID: mp-1032324, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_BaMg6CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.30106582
_cell_length_b   4.51509193
_cell_length_c   4.51509193
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6CuO8
_chemical_formula_sum   'Ba1 Mg6 Cu1 O8'
_cell_volume   189.61204063
_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  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.27831992  -0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.72168008  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.27831992  0.50000000  -0.00000000  1.0
  Mg  Mg6  1  0.72168008  0.50000000  0.00000000  1.0
  Cu  Cu7  1  0.00000000  -0.00000000  0.00000000  1.0
  O  O8  1  0.27520700  -0.00000000  -0.00000000  1.0
  O  O9  1  0.72479300  0.00000000  0.00000000  1.0
  O  O10  1  0.28286239  0.50000000  0.50000000  1.0
  O  O11  1  0.71713761  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  -0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  0.00000000  0.50000000  1.0
  O  O14  1  -0.00000000  0.50000000  0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  0.00000000  1.0

Get direct link