Mg4Si4IrOs3

高熵材料 HEA

MP-ID: mp-3293967 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Mg4Si4IrOs3

MP-ID

mp-3293967

Elements

Sites

Density

8.7304

g/cm³

Volume

184.97

Å³

Cell a

6.6555

Cell b

4.0061

Cell c

6.9373

α Angle

90.00

β Angle

89.96

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
18.47	4.8043	74.8	(1,0,1)
18.48	4.8011	76.6	(1,0,-1)
25.68	3.4692	26.3	(0,1,1)
25.68	3.4687	77.2	(0,0,2)
26.79	3.3277	17.8	(2,0,0)
29.02	3.0768	12.7	(1,0,2)
29.02	3.0768	100.0	(1,1,1)
29.03	3.0759	98.9	(1,1,-1)
29.04	3.0751	12.1	(1,0,-2)
29.77	3.0012	3.5	(2,0,1)
29.79	2.9996	4.1	(2,0,-1)
35.06	2.5598	95.2	(2,1,0)
36.83	2.4402	25.9	(1,1,2)
36.85	2.4393	28.7	(1,1,-2)
37.44	2.4021	7.5	(2,0,2)
37.44	2.4019	11.6	(2,1,1)
37.45	2.4011	11.2	(2,1,-1)
37.46	2.4005	6.8	(2,0,-2)
41.32	2.1848	7.7	(1,0,3)
41.34	2.1839	7.8	(1,0,-3)
42.79	2.1135	44.3	(3,0,1)
42.80	2.1127	43.7	(3,0,-1)
43.95	2.0602	39.4	(2,1,2)
43.97	2.0592	39.5	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.50046

eV/atom

Energy/atom

-22.42440

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.4244

eV/atom

Volume/atom

15.41

Å³

c/a Ratio

1.0424

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.7491

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.825%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3697

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.471

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfktb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293967

Reference Citation

The crystal structure and related material properties of Mg4Si4IrOs3 were obtained from the Materials Project database (MP-ID: mp-3293967, 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_Mg4Si4IrOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65544510
_cell_length_b   4.00611556
_cell_length_c   6.93733758
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.96214453
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si4IrOs3
_chemical_formula_sum   'Mg4 Si4 Ir1 Os3'
_cell_volume   184.96659933
_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
  Mg  Mg0  1  0.51337688  0.24999900  0.16625970  1.0
  Mg  Mg1  1  0.01089282  0.24999900  0.33559992  1.0
  Mg  Mg2  1  0.98756208  0.74999900  0.66064081  1.0
  Mg  Mg3  1  0.48797101  0.74999900  0.83447297  1.0
  Si  Si4  1  0.20233058  0.74999900  0.13338818  1.0
  Si  Si5  1  0.70050889  0.74999900  0.37061268  1.0
  Si  Si6  1  0.29830848  0.24999900  0.63305170  1.0
  Si  Si7  1  0.80242740  0.24999900  0.86459386  1.0
  Ir  Ir8  1  0.84248692  0.74999900  0.04848602  1.0
  Os  Os9  1  0.34377970  0.74999900  0.45050947  1.0
  Os  Os10  1  0.65460828  0.24999900  0.55069616  1.0
  Os  Os11  1  0.15575394  0.24999900  0.95169252  1.0

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