CeMg6Cr

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1017453 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CeMg6Cr

MP-ID

mp-1017453

Elements

Sites

Density

2.9947

g/cm³

Volume

374.77

Å³

Cell a

5.0354

Cell b

6.5221

Cell c

11.4117

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
15.53	5.7059	24.3	(0,0,2)
15.65	5.6625	80.9	(0,1,1)
17.61	5.0354	12.6	(1,0,0)
23.56	3.7755	30.7	(1,0,2)
23.64	3.7628	36.8	(1,1,1)
27.14	3.2859	9.8	(0,1,3)
27.35	3.2611	12.8	(0,2,0)
31.35	2.8529	10.1	(0,0,4)
31.60	2.8313	36.9	(0,2,2)
32.54	2.7518	31.7	(1,1,3)
32.72	2.7372	5.7	(1,2,0)
35.66	2.5177	37.8	(2,0,0)
36.19	2.4822	62.1	(1,0,4)
36.41	2.4679	100.0	(1,2,2)
39.11	2.3034	5.0	(2,0,2)
39.16	2.3005	16.5	(2,1,1)
41.94	2.1543	6.2	(0,1,5)
42.08	2.1472	4.0	(0,2,4)
42.32	2.1356	7.1	(0,3,1)
45.38	1.9985	5.2	(2,1,3)
45.52	1.9929	6.3	(2,2,0)
45.81	1.9806	8.7	(1,1,5)
45.95	1.9751	10.3	(1,2,4)
46.17	1.9661	5.5	(1,3,1)

Get direct link

Energy Properties

Formation Energy/atom

0.24135

eV/atom

Energy/atom

-2.93026

eV/atom

Energy above Hull

0.2437

eV/atom

Uncorrected Energy

-2.9303

eV/atom

Volume/atom

23.42

Å³

c/a Ratio

2.2663

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9140

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026450

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

0.6885

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.006%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1394

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.755

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgctj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017453

Reference Citation

The crystal structure and related material properties of CeMg6Cr were obtained from the Materials Project database (MP-ID: mp-1017453, 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_CeMg6Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03537300
_cell_length_b   6.52209600
_cell_length_c   11.41173700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg6Cr
_chemical_formula_sum   'Ce2 Mg12 Cr2'
_cell_volume   374.77497856
_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
  Ce  Ce0  1  0.00000000  0.50000000  0.32232400  1.0
  Ce  Ce1  1  0.00000000  0.00000000  0.82232400  1.0
  Mg  Mg2  1  0.00000000  0.73868200  0.07844800  1.0
  Mg  Mg3  1  0.00000000  0.26131800  0.07844800  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.33819000  1.0
  Mg  Mg5  1  0.50000000  0.24139300  0.42369600  1.0
  Mg  Mg6  1  0.50000000  0.75860700  0.42369600  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.16745900  1.0
  Mg  Mg8  1  0.00000000  0.23868200  0.57844800  1.0
  Mg  Mg9  1  0.00000000  0.76131800  0.57844800  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.83819000  1.0
  Mg  Mg11  1  0.50000000  0.74139200  0.92369600  1.0
  Mg  Mg12  1  0.50000000  0.25860800  0.92369600  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.66745900  1.0
  Cr  Cr14  1  0.50000000  0.50000000  0.16773900  1.0
  Cr  Cr15  1  0.50000000  0.00000000  0.66773900  1.0

Get direct link