RbMg6Fe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022157 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

RbMg6Fe

MP-ID

mp-1022157

Elements

Sites

Density

2.3922

g/cm³

Volume

398.64

Å³

Cell a

5.0338

Cell b

6.7419

Cell c

11.7462

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
15.15	5.8472	34.0	(0,1,1)
17.62	5.0338	1.5	(1,0,0)
23.27	3.8221	26.5	(1,0,2)
23.32	3.8149	23.0	(1,1,1)
26.32	3.3858	4.8	(0,1,3)
26.44	3.3709	8.1	(0,2,0)
30.44	2.9366	16.3	(0,0,4)
30.58	2.9236	19.4	(0,2,2)
31.85	2.8094	13.2	(1,1,3)
35.39	2.5365	36.7	(1,0,4)
35.51	2.5281	100.0	(1,2,2)
35.67	2.5169	33.2	(2,0,0)
38.96	2.3118	6.5	(2,1,1)
40.67	2.2184	7.9	(0,1,5)
40.75	2.2142	7.2	(0,2,4)
40.88	2.2073	3.6	(0,3,1)
44.71	2.0268	2.8	(1,2,4)
44.84	2.0215	1.9	(1,3,1)
44.87	2.0200	2.2	(2,1,3)
44.95	2.0168	3.7	(2,2,0)
46.38	1.9577	2.5	(0,0,6)
47.58	1.9110	9.0	(2,0,4)
47.68	1.9074	10.9	(2,2,2)
49.99	1.8246	2.7	(1,0,6)

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Energy Properties

Formation Energy/atom

0.45286

eV/atom

Energy/atom

-1.95131

eV/atom

Energy above Hull

0.4529

eV/atom

Uncorrected Energy

-1.9513

eV/atom

Volume/atom

24.91

Å³

c/a Ratio

2.3335

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.4737

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013730

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

3.9048

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.356%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2526

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgeiu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022157

Reference Citation

The crystal structure and related material properties of RbMg6Fe were obtained from the Materials Project database (MP-ID: mp-1022157, 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_RbMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03383500
_cell_length_b   6.74186700
_cell_length_c   11.74621000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbMg6Fe
_chemical_formula_sum   'Rb2 Mg12 Fe2'
_cell_volume   398.63636840
_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  0.17025400  1.0
  Rb  Rb1  1  0.50000000  0.00000000  0.67025400  1.0
  Mg  Mg2  1  0.00000000  0.77921600  0.06613100  1.0
  Mg  Mg3  1  0.00000000  0.22078400  0.06613100  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.33407600  1.0
  Mg  Mg5  1  0.50000000  0.27179600  0.41282200  1.0
  Mg  Mg6  1  0.50000000  0.72820400  0.41282200  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.16601300  1.0
  Mg  Mg8  1  0.00000000  0.27921600  0.56613100  1.0
  Mg  Mg9  1  0.00000000  0.72078400  0.56613100  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.83407600  1.0
  Mg  Mg11  1  0.50000000  0.77179600  0.91282200  1.0
  Mg  Mg12  1  0.50000000  0.22820400  0.91282200  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.66601300  1.0
  Fe  Fe14  1  0.00000000  0.50000000  0.37175200  1.0
  Fe  Fe15  1  0.00000000  0.00000000  0.87175200  1.0

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