RbMg6Cu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022104 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

RbMg6Cu

MP-ID

mp-1022104

Elements

Sites

Density

2.4284

g/cm³

Volume

403.23

Å³

Cell a

5.2630

Cell b

6.5258

Cell c

11.7405

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
15.09	5.8703	27.9	(0,0,2)
16.85	5.2630	23.0	(1,0,0)
22.69	3.9187	24.5	(1,0,2)
22.99	3.8680	3.1	(1,1,1)
27.33	3.2629	7.8	(0,2,0)
30.46	2.9351	17.7	(0,0,4)
31.37	2.8520	30.2	(0,2,2)
32.28	2.7732	9.3	(1,2,0)
34.07	2.6315	37.1	(2,0,0)
35.00	2.5634	51.6	(1,0,4)
35.81	2.5075	100.0	(1,2,2)
37.45	2.4013	6.1	(2,0,2)
40.84	2.2094	1.0	(0,1,5)
41.38	2.1822	5.3	(0,2,4)
44.22	2.0483	4.1	(2,2,0)
44.97	2.0158	6.8	(1,2,4)
46.34	1.9593	10.7	(2,0,4)
46.40	1.9568	1.5	(0,0,6)
46.98	1.9340	18.9	(2,2,2)
49.71	1.8341	3.0	(1,0,6)
51.08	1.7882	1.1	(1,3,3)
52.14	1.7543	1.2	(3,0,0)
54.60	1.6809	2.2	(3,0,2)
54.64	1.6798	4.5	(2,2,4)

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Energy Properties

Formation Energy/atom

0.32441

eV/atom

Energy/atom

-1.53341

eV/atom

Energy above Hull

0.3614

eV/atom

Uncorrected Energy

-1.5334

eV/atom

Volume/atom

25.20

Å³

c/a Ratio

2.2308

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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 · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.4696

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.127%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2709

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgego

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022104

Reference Citation

The crystal structure and related material properties of RbMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022104, 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_RbMg6Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26294800
_cell_length_b   6.52579800
_cell_length_c   11.74053300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbMg6Cu
_chemical_formula_sum   'Rb2 Mg12 Cu2'
_cell_volume   403.22784900
_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
  Rb  Rb0  1  0.50000000  0.50000000  0.16741500  1.0
  Rb  Rb1  1  0.50000000  0.00000000  0.66741500  1.0
  Mg  Mg2  1  0.50000000  0.25460000  0.41784400  1.0
  Mg  Mg3  1  0.50000000  0.74540000  0.41784400  1.0
  Mg  Mg4  1  0.00000000  0.77452700  0.08166700  1.0
  Mg  Mg5  1  0.00000000  0.22547300  0.08166700  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.32645700  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.34615500  1.0
  Mg  Mg8  1  0.50000000  0.75460000  0.91784400  1.0
  Mg  Mg9  1  0.50000000  0.24540000  0.91784400  1.0
  Mg  Mg10  1  0.00000000  0.27452700  0.58166700  1.0
  Mg  Mg11  1  0.00000000  0.72547300  0.58166700  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.82645700  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.84615500  1.0
  Cu  Cu14  1  0.50000000  0.00000000  0.16094400  1.0
  Cu  Cu15  1  0.50000000  0.50000000  0.66094400  1.0

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