RbMg6W

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1017202 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

RbMg6W

MP-ID

mp-1017202

Elements

Sites

Density

3.7494

g/cm³

Volume

183.86

Å³

Cell a

6.4407

Cell b

6.4407

Cell c

5.1178

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
15.89	5.5778	60.6	(1,0,-1,0)
17.33	5.1178	6.9	(0,0,0,1)
23.59	3.7710	80.9	(1,0,-1,1)
27.70	3.2203	38.2	(2,-1,-1,0)
32.09	2.7889	18.3	(2,0,-2,0)
32.09	2.7889	9.2	(2,-2,0,0)
32.86	2.7256	8.5	(2,-1,-1,1)
35.07	2.5589	25.4	(0,0,0,2)
36.70	2.4489	100.0	(2,0,-2,1)
38.71	2.3258	13.7	(1,0,-1,2)
42.90	2.1082	6.9	(3,-1,-2,0)
45.26	2.0034	20.3	(2,-1,-1,2)
46.59	1.9493	33.8	(3,-1,-2,1)
48.27	1.8855	17.5	(2,0,-2,2)
48.99	1.8593	8.0	(3,0,-3,0)
52.35	1.7475	1.8	(3,0,-3,1)
56.40	1.6314	7.7	(1,0,-1,3)
56.56	1.6271	4.2	(3,-1,-2,2)
56.56	1.6271	2.1	(3,-2,-1,2)
57.21	1.6102	5.6	(2,2,-4,0)
57.21	1.6102	11.3	(4,-2,-2,0)
59.78	1.5470	2.6	(4,-1,-3,0)
59.78	1.5470	1.3	(4,-3,-1,0)
60.25	1.5359	1.3	(4,-2,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

0.55676

eV/atom

Energy/atom

-2.40842

eV/atom

Energy above Hull

0.5568

eV/atom

Uncorrected Energy

-2.4084

eV/atom

Volume/atom

22.98

Å³

c/a Ratio

0.7946

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

0.000010

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

3.3443

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.010%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4036

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.182

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfwue aaacfwwe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017202

Reference Citation

The crystal structure and related material properties of RbMg6W were obtained from the Materials Project database (MP-ID: mp-1017202, 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_RbMg6W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44066704
_cell_length_b   6.44066704
_cell_length_c   5.11784200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999017
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbMg6W
_chemical_formula_sum   'Rb1 Mg6 W1'
_cell_volume   183.85660890
_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
  Rb  Rb0  1  0.33333300  0.66666700  0.50000000  1.0
  Mg  Mg1  1  0.81468700  0.62937300  0.50000000  1.0
  Mg  Mg2  1  0.37062700  0.18531300  0.50000000  1.0
  Mg  Mg3  1  0.81468700  0.18531300  0.50000000  1.0
  Mg  Mg4  1  0.15681200  0.31362400  0.00000000  1.0
  Mg  Mg5  1  0.68637600  0.84318800  0.00000000  1.0
  Mg  Mg6  1  0.15681200  0.84318800  0.00000000  1.0
  W  W7  1  0.66666700  0.33333300  0.00000000  1.0

Get direct link