CeMg14Ni

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028403 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CeMg14Ni

MP-ID

mp-1028403

Elements

Sites

Density

2.2732

g/cm³

Volume

393.80

Å³

Cell a

6.5870

Cell b

6.5870

Cell c

10.4801

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
8.44	10.4801	6.1	(0,0,0,1)
15.53	5.7045	41.8	(1,0,-1,0)
16.92	5.2400	11.1	(0,0,0,2)
17.70	5.0104	10.8	(1,0,-1,1)
23.05	3.8590	27.5	(1,0,-1,2)
25.50	3.4934	2.5	(0,0,0,3)
27.07	3.2935	10.4	(2,-1,-1,0)
28.41	3.1420	1.8	(2,-1,-1,1)
28.41	3.1420	3.6	(1,1,-2,1)
29.99	2.9791	6.3	(1,0,-1,3)
31.36	2.8523	29.2	(2,0,-2,0)
32.10	2.7885	12.9	(2,-1,-1,2)
32.53	2.7522	3.6	(2,0,-2,1)
34.22	2.6200	23.4	(0,0,0,4)
35.85	2.5052	100.0	(2,0,-2,2)
37.78	2.3809	9.0	(1,0,-1,4)
40.84	2.2094	1.2	(2,0,-2,3)
41.90	2.1561	1.7	(3,-1,-2,0)
41.90	2.1561	3.4	(2,1,-3,0)
42.82	2.1119	1.9	(2,1,-3,1)
44.17	2.0504	5.8	(2,-1,-1,4)
45.49	1.9939	12.3	(3,-1,-2,2)
47.10	1.9295	18.2	(2,0,-2,4)
47.84	1.9015	2.2	(3,0,-3,0)

Get direct link

Energy Properties

Formation Energy/atom

0.12396

eV/atom

Energy/atom

-2.03502

eV/atom

Energy above Hull

0.1718

eV/atom

Uncorrected Energy

-2.0350

eV/atom

Volume/atom

24.61

Å³

c/a Ratio

1.5910

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2071

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003070

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

0.4536

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.864%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1552

smaller = more stable mixing

VEC

2.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.344

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgnhz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028403

Reference Citation

The crystal structure and related material properties of CeMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028403, 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_CeMg14Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58701106
_cell_length_b   6.58701049
_cell_length_c   10.48007851
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000284
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg14Ni
_chemical_formula_sum   'Ce1 Mg14 Ni1'
_cell_volume   393.79654671
_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
  Ce  Ce0  1  0.16666700  0.33333300  0.62500000  1.0
  Mg  Mg1  1  0.15915724  0.82957812  0.12500000  1.0
  Mg  Mg2  1  0.18250017  0.84124958  0.62500000  1.0
  Mg  Mg3  1  0.67042188  0.34084276  0.12500000  1.0
  Mg  Mg4  1  0.65875042  0.31749983  0.62500000  1.0
  Mg  Mg5  1  0.67042188  0.82957812  0.12500000  1.0
  Mg  Mg6  1  0.65875042  0.84124958  0.62500000  1.0
  Mg  Mg7  1  0.32610553  0.17389447  0.35488788  1.0
  Mg  Mg8  1  0.32610553  0.17389447  0.89511212  1.0
  Mg  Mg9  1  0.32610553  0.65221206  0.35488788  1.0
  Mg  Mg10  1  0.32610553  0.65221206  0.89511212  1.0
  Mg  Mg11  1  0.84778794  0.17389447  0.35488788  1.0
  Mg  Mg12  1  0.84778794  0.17389447  0.89511212  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.38604876  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.86395124  1.0
  Ni  Ni15  1  0.16666700  0.33333300  0.12500000  1.0

Get direct link