Ca2Mg3Si

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1095343 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ca2Mg3Si

MP-ID

mp-1095343

Elements

Sites

Density

2.0016

g/cm³

Volume

300.57

Å³

Cell a

6.0566

Cell b

6.0566

Cell c

9.4616

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
18.76	4.7308	1.5	(0,0,0,2)
25.35	3.5130	4.6	(1,0,-1,2)
29.50	3.0283	46.6	(2,-1,-1,0)
33.14	2.7029	66.5	(1,0,-1,3)
34.19	2.6226	10.9	(2,0,-2,0)
35.19	2.5505	100.0	(2,-1,-1,2)
35.52	2.5273	62.3	(2,0,-2,1)
38.04	2.3654	12.6	(0,0,0,4)
39.28	2.2937	7.0	(2,0,-2,2)
41.90	2.1563	6.5	(1,0,-1,4)
51.33	1.7800	5.1	(1,0,-1,5)
52.33	1.7484	8.0	(3,0,-3,0)
54.69	1.6784	9.8	(2,1,-3,3)
54.69	1.6784	19.6	(3,-1,-2,3)
56.08	1.6400	23.7	(3,0,-3,2)
58.53	1.5769	2.5	(0,0,0,6)
60.31	1.5346	25.9	(2,0,-2,5)
60.98	1.5194	3.6	(3,-1,-2,4)
61.21	1.5141	8.0	(2,2,-4,0)
61.21	1.5141	15.9	(4,-2,-2,0)
61.39	1.5102	2.1	(1,0,-1,6)
68.55	1.3688	3.6	(3,-1,-2,5)
69.56	1.3514	7.7	(2,0,-2,6)
71.41	1.3210	7.9	(4,-1,-3,3)

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Energy Properties

Formation Energy/atom

-0.12497

eV/atom

Energy/atom

-2.51296

eV/atom

Energy above Hull

0.1199

eV/atom

Uncorrected Energy

-2.5248

eV/atom

Volume/atom

25.05

Å³

c/a Ratio

1.5622

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0089

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.5698

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.446%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3000

smaller = more stable mixing

VEC

2.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadrgod aaadyunm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095343

Reference Citation

The crystal structure and related material properties of Ca2Mg3Si were obtained from the Materials Project database (MP-ID: mp-1095343, 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_Ca2Mg3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05656735
_cell_length_b   6.05656735
_cell_length_c   9.46163300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999293
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Mg3Si
_chemical_formula_sum   'Ca4 Mg6 Si2'
_cell_volume   300.57292908
_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
  Ca  Ca0  1  0.33333300  0.66666700  0.94111100  1.0
  Ca  Ca1  1  0.66666700  0.33333300  0.05888900  1.0
  Ca  Ca2  1  0.66666700  0.33333300  0.44111100  1.0
  Ca  Ca3  1  0.33333300  0.66666700  0.55888900  1.0
  Mg  Mg4  1  0.16507800  0.83492200  0.25000000  1.0
  Mg  Mg5  1  0.16507800  0.33015600  0.25000000  1.0
  Mg  Mg6  1  0.66984400  0.83492200  0.25000000  1.0
  Mg  Mg7  1  0.83492200  0.16507800  0.75000000  1.0
  Mg  Mg8  1  0.83492200  0.66984400  0.75000000  1.0
  Mg  Mg9  1  0.33015600  0.16507800  0.75000000  1.0
  Si  Si10  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si11  1  0.00000000  0.00000000  0.00000000  1.0

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