RbMg6Cr

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1017183 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

RbMg6Cr

MP-ID

mp-1017183

Elements

Sites

Density

2.2553

g/cm³

Volume

417.17

Å³

Cell a

5.3547

Cell b

6.7141

Cell c

11.6036

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
15.25	5.8114	3.0	(0,1,1)
15.27	5.8018	21.1	(0,0,2)
16.56	5.3547	19.2	(1,0,0)
22.58	3.9379	7.8	(1,1,1)
22.60	3.9349	20.3	(1,0,2)
26.55	3.3571	6.6	(0,2,0)
26.60	3.3515	1.7	(0,1,3)
30.77	2.9057	29.5	(0,2,2)
30.82	2.9009	15.3	(0,0,4)
31.45	2.8443	7.7	(1,2,0)
31.49	2.8409	2.0	(1,1,3)
33.47	2.6773	37.4	(2,0,0)
35.14	2.5539	100.0	(1,2,2)
35.19	2.5506	49.4	(1,0,4)
36.98	2.4310	4.7	(2,0,2)
41.07	2.1975	1.3	(0,3,1)
41.12	2.1949	4.3	(0,2,4)
41.16	2.1934	1.2	(0,1,5)
43.22	2.0932	3.4	(2,2,0)
44.62	2.0309	5.0	(1,2,4)
46.10	1.9690	18.3	(2,2,2)
46.14	1.9675	9.5	(2,0,4)
46.99	1.9339	1.2	(0,0,6)
50.08	1.8216	1.2	(1,3,3)

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Energy Properties

Formation Energy/atom

0.44655

eV/atom

Energy/atom

-2.10550

eV/atom

Energy above Hull

0.4466

eV/atom

Uncorrected Energy

-2.1055

eV/atom

Volume/atom

26.07

Å³

c/a Ratio

2.1670

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9117

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021360

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

1.5934

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.127%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2122

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.853

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfwum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017183

Reference Citation

The crystal structure and related material properties of RbMg6Cr were obtained from the Materials Project database (MP-ID: mp-1017183, 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_RbMg6Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35466100
_cell_length_b   6.71410400
_cell_length_c   11.60355000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbMg6Cr
_chemical_formula_sum   'Rb2 Mg12 Cr2'
_cell_volume   417.16793844
_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  0.00000000  0.83432700  1.0
  Rb  Rb1  1  0.50000000  0.50000000  0.33432700  1.0
  Mg  Mg2  1  0.50000000  0.24769600  0.58283400  1.0
  Mg  Mg3  1  0.50000000  0.75230400  0.58283400  1.0
  Mg  Mg4  1  0.00000000  0.22621000  0.41963900  1.0
  Mg  Mg5  1  0.00000000  0.77379000  0.41963900  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.65547000  1.0
  Mg  Mg7  1  0.00000000  0.00000000  0.17083500  1.0
  Mg  Mg8  1  0.50000000  0.74769600  0.08283400  1.0
  Mg  Mg9  1  0.50000000  0.25230400  0.08283400  1.0
  Mg  Mg10  1  0.00000000  0.72621000  0.91963900  1.0
  Mg  Mg11  1  0.00000000  0.27379000  0.91963900  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.15547000  1.0
  Mg  Mg13  1  0.00000000  0.50000000  0.67083500  1.0
  Cr  Cr14  1  0.50000000  0.00000000  0.33442700  1.0
  Cr  Cr15  1  0.50000000  0.50000000  0.83442700  1.0

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