CsMg14Ni

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028380 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg14Ni

MP-ID

mp-1028380

Elements

Sites

Density

2.2628

g/cm³

Volume

390.32

Å³

Cell a

6.5830

Cell b

6.3038

Cell c

10.7135

α Angle

90.00

β Angle

90.00

γ Angle

118.61

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
8.25	10.7135	84.1	(0,0,1)
15.33	5.7795	20.2	(1,0,0)
16.01	5.5343	9.8	(1,-1,0)
16.55	5.3568	23.2	(0,0,2)
17.43	5.0865	30.7	(1,0,1)
18.04	4.9170	10.2	(1,-1,1)
22.63	3.9287	16.2	(1,0,2)
23.11	3.8490	10.4	(1,-1,2)
24.93	3.5712	9.2	(0,0,3)
27.12	3.2875	6.8	(2,-1,0)
28.32	3.1519	5.7	(1,-2,0)
28.40	3.1429	18.0	(2,-1,1)
29.40	3.0380	9.1	(1,0,3)
29.54	3.0237	11.3	(1,-2,1)
29.77	3.0007	17.7	(1,-1,3)
30.95	2.8897	4.3	(2,0,0)
31.94	2.8019	6.9	(2,-1,2)
31.94	2.8019	6.9	(1,1,2)
32.08	2.7900	5.8	(2,0,1)
32.35	2.7671	46.1	(2,-2,0)
32.97	2.7165	8.5	(1,-2,2)
33.45	2.6792	6.6	(2,-2,1)
33.45	2.6792	6.6	(0,2,1)
33.46	2.6784	47.5	(0,0,4)

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Energy Properties

Formation Energy/atom

0.22037

eV/atom

Energy/atom

-1.62429

eV/atom

Energy above Hull

0.2491

eV/atom

Uncorrected Energy

-1.6243

eV/atom

Volume/atom

24.39

Å³

c/a Ratio

1.6274

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

0.8229

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.017%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1984

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)

aaacgnhc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028380

Reference Citation

The crystal structure and related material properties of CsMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028380, 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_CsMg14Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58304406
_cell_length_b   6.30375398
_cell_length_c   10.71349272
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.60622518
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg14Ni
_chemical_formula_sum   'Cs1 Mg14 Ni1'
_cell_volume   390.31699398
_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
  Cs  Cs0  1  0.09729935  0.79864917  0.12500000  1.0
  Mg  Mg1  1  0.16026625  0.33013262  0.62500000  1.0
  Mg  Mg2  1  0.17829854  0.83914877  0.62500000  1.0
  Mg  Mg3  1  0.59772578  0.30306639  0.12500000  1.0
  Mg  Mg4  1  0.66646444  0.32559238  0.62500000  1.0
  Mg  Mg5  1  0.59772578  0.79465839  0.12500000  1.0
  Mg  Mg6  1  0.66646443  0.84087105  0.62500000  1.0
  Mg  Mg7  1  0.35198749  0.18309092  0.38412265  1.0
  Mg  Mg8  1  0.35198749  0.18309092  0.86587735  1.0
  Mg  Mg9  1  0.35198749  0.66889757  0.38412265  1.0
  Mg  Mg10  1  0.35198749  0.66889757  0.86587735  1.0
  Mg  Mg11  1  0.87014919  0.18507510  0.33768946  1.0
  Mg  Mg12  1  0.87014919  0.18507510  0.91231054  1.0
  Mg  Mg13  1  0.83217412  0.66608756  0.40522441  1.0
  Mg  Mg14  1  0.83217412  0.66608756  0.84477559  1.0
  Ni  Ni15  1  0.22315884  0.36157892  0.12500000  1.0

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