RbMg14Ni

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028374 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

RbMg14Ni

MP-ID

mp-1028374

Elements

Sites

Density

2.1083

g/cm³

Volume

381.54

Å³

Cell a

6.5426

Cell b

6.3182

Cell c

10.5400

α Angle

90.00

β Angle

90.00

γ Angle

118.87

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
8.39	10.5400	49.3	(0,0,1)
15.47	5.7294	12.5	(1,0,0)
16.02	5.5329	3.2	(1,-1,0)
16.82	5.2700	13.9	(0,0,2)
17.62	5.0338	17.1	(1,0,1)
18.11	4.8989	1.1	(1,-1,1)
22.93	3.8787	8.4	(1,0,2)
23.31	3.8160	2.1	(1,-1,2)
25.35	3.5133	4.5	(0,0,3)
27.28	3.2687	3.1	(2,-1,0)
28.25	3.1591	3.3	(1,-2,0)
28.59	3.1220	9.3	(2,-1,1)
29.52	3.0261	7.1	(1,-2,1)
29.83	2.9951	6.1	(1,0,3)
30.13	2.9659	11.7	(1,-1,3)
31.22	2.8647	4.6	(2,0,0)
32.23	2.7778	8.4	(2,-1,2)
32.36	2.7664	42.4	(2,-2,0)
32.39	2.7644	2.9	(2,0,1)
33.06	2.7096	5.2	(1,-2,2)
33.49	2.6758	7.6	(2,-2,1)
34.02	2.6350	44.2	(0,0,4)
35.67	2.5169	62.7	(2,0,2)
36.69	2.4495	100.0	(2,-2,2)

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Energy Properties

Formation Energy/atom

0.18992

eV/atom

Energy/atom

-1.65929

eV/atom

Energy above Hull

0.2186

eV/atom

Uncorrected Energy

-1.6593

eV/atom

Volume/atom

23.85

Å³

c/a Ratio

1.6110

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

0.000

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

0.8235

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.716%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1935

smaller = more stable mixing

VEC

2.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgngw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028374

Reference Citation

The crystal structure and related material properties of RbMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028374, 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_RbMg14Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54263016
_cell_length_b   6.31817238
_cell_length_c   10.53997806
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.87148379
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbMg14Ni
_chemical_formula_sum   'Rb1 Mg14 Ni1'
_cell_volume   381.54112246
_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  0.09775092  0.79887496  0.12500000  1.0
  Mg  Mg1  1  0.16147242  0.33073571  0.62500000  1.0
  Mg  Mg2  1  0.17795621  0.83897760  0.62500000  1.0
  Mg  Mg3  1  0.59610126  0.30373573  0.12500000  1.0
  Mg  Mg4  1  0.66952660  0.32778982  0.62500000  1.0
  Mg  Mg5  1  0.59610126  0.79236453  0.12500000  1.0
  Mg  Mg6  1  0.66952660  0.84173578  0.62500000  1.0
  Mg  Mg7  1  0.34949351  0.18139281  0.38280268  1.0
  Mg  Mg8  1  0.34949351  0.18139281  0.86719732  1.0
  Mg  Mg9  1  0.34949351  0.66810170  0.38280268  1.0
  Mg  Mg10  1  0.34949351  0.66810170  0.86719732  1.0
  Mg  Mg11  1  0.87455541  0.18727821  0.33129304  1.0
  Mg  Mg12  1  0.87455541  0.18727821  0.91870696  1.0
  Mg  Mg13  1  0.83234739  0.66617419  0.40191667  1.0
  Mg  Mg14  1  0.83234739  0.66617419  0.84808333  1.0
  Ni  Ni15  1  0.21978511  0.35989206  0.12500000  1.0

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