Mg14CuB

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1026902 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CuB

MP-ID

mp-1026902

Elements

Sites

Density

2.0466

g/cm³

Volume

336.41

Å³

Cell a

6.2193

Cell b

6.2733

Cell c

9.9856

α Angle

90.00

β Angle

90.00

γ Angle

120.29

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
8.86	9.9856	23.6	(0,0,1)
16.36	5.4170	8.4	(1,-1,0)
16.51	5.3704	5.5	(1,0,0)
17.76	4.9928	3.5	(0,0,2)
18.64	4.7615	14.2	(1,-1,1)
18.76	4.7298	7.7	(1,0,1)
24.24	3.6713	9.9	(1,-1,2)
24.34	3.6567	2.0	(1,0,2)
26.78	3.3285	2.0	(0,0,3)
28.71	3.1095	3.1	(2,-1,0)
30.10	2.9689	5.7	(2,-1,1)
31.55	2.8359	5.7	(1,-1,3)
31.62	2.8292	8.5	(1,0,3)
33.07	2.7085	18.6	(2,-2,0)
33.37	2.6852	17.3	(2,0,0)
33.96	2.6395	4.1	(2,-1,2)
34.59	2.5931	1.7	(2,0,1)
35.98	2.4964	26.3	(0,0,4)
37.79	2.3808	100.0	(2,-2,2)
38.05	2.3649	32.9	(2,0,2)
39.48	2.2828	4.5	(1,-2,3)
39.67	2.2722	2.4	(2,-1,3)
39.76	2.2672	2.4	(1,-1,4)
39.82	2.2638	4.0	(1,0,4)

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Energy Properties

Formation Energy/atom

0.15571

eV/atom

Energy/atom

-4.62950

eV/atom

Energy above Hull

0.1886

eV/atom

Uncorrected Energy

-1.9198

eV/atom

Volume/atom

21.03

Å³

c/a Ratio

1.6056

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.063

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.4651

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.818%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2197

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.609

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacglcg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026902

Reference Citation

The crystal structure and related material properties of Mg14CuB were obtained from the Materials Project database (MP-ID: mp-1026902, 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_Mg14CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21930327
_cell_length_b   6.27327072
_cell_length_c   9.98555831
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.28746915
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CuB
_chemical_formula_sum   'Mg14 Cu1 B1'
_cell_volume   336.41349722
_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
  Mg  Mg0  1  0.17544065  0.33771983  0.62500000  1.0
  Mg  Mg1  1  0.17351108  0.83675504  0.62500000  1.0
  Mg  Mg2  1  0.75511678  0.38312946  0.12500000  1.0
  Mg  Mg3  1  0.66125620  0.33241060  0.62500000  1.0
  Mg  Mg4  1  0.75511678  0.87198632  0.12500000  1.0
  Mg  Mg5  1  0.66125620  0.82884460  0.62500000  1.0
  Mg  Mg6  1  0.31031094  0.14458302  0.31782654  1.0
  Mg  Mg7  1  0.31031094  0.14458302  0.93217346  1.0
  Mg  Mg8  1  0.31031094  0.66572893  0.31782654  1.0
  Mg  Mg9  1  0.31031094  0.66572893  0.93217346  1.0
  Mg  Mg10  1  0.82908615  0.16454358  0.37719700  1.0
  Mg  Mg11  1  0.82908615  0.16454358  0.87280300  1.0
  Mg  Mg12  1  0.82632569  0.66316334  0.37360351  1.0
  Mg  Mg13  1  0.82632569  0.66316334  0.87639649  1.0
  Cu  Cu14  1  0.14620489  0.32310194  0.12500000  1.0
  B  B15  1  0.12002997  0.81001449  0.12500000  1.0

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