Cr5Si3C

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1105327 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Cr5Si3C

MP-ID

mp-1105327

Elements

Sites

Density

5.9023

g/cm³

Volume

200.45

Å³

Cell a

6.9309

Cell b

6.9309

Cell c

4.8184

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

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
25.71	3.4654	9.3	(2,-1,-1,0)
29.77	3.0012	6.0	(2,0,-2,0)
31.81	2.8134	6.6	(2,-1,-1,1)
37.32	2.4092	9.6	(0,0,0,2)
39.73	2.2687	38.7	(3,-1,-2,0)
40.34	2.2358	23.4	(1,0,-1,2)
44.12	2.0525	100.0	(3,-1,-2,1)
45.33	2.0008	27.9	(3,0,-3,0)
45.87	1.9781	67.6	(2,-1,-1,2)
48.45	1.8787	3.1	(2,0,-2,2)
52.84	1.7327	2.1	(4,-2,-2,0)
55.17	1.6647	2.5	(4,-1,-3,0)
55.65	1.6516	1.5	(3,-1,-2,2)
56.43	1.6305	7.0	(4,-2,-2,1)
58.67	1.5735	2.2	(4,-1,-3,1)
60.11	1.5392	2.7	(3,0,-3,2)
61.83	1.5006	2.7	(4,0,-4,0)
66.47	1.4067	15.6	(4,-2,-2,2)
68.51	1.3696	1.3	(4,-1,-3,2)
71.22	1.3240	4.8	(5,-2,-3,1)
72.04	1.3109	20.5	(3,-1,-2,3)
72.11	1.3098	13.7	(5,-1,-4,0)
74.49	1.2737	11.7	(4,0,-4,2)
79.58	1.2046	6.9	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.26683

eV/atom

Energy/atom

-8.46374

eV/atom

Energy above Hull

0.0295

eV/atom

Uncorrected Energy

-8.4637

eV/atom

Volume/atom

11.14

Å³

c/a Ratio

0.6952

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1744

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.3708

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.115%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2742

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.173

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaejaje

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105327

Reference Citation

The crystal structure and related material properties of Cr5Si3C were obtained from the Materials Project database (MP-ID: mp-1105327, 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_Cr5Si3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93085800
_cell_length_b   6.93085792
_cell_length_c   4.81841800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000041
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr5Si3C
_chemical_formula_sum   'Cr10 Si6 C2'
_cell_volume   200.45140253
_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
  Cr  Cr0  1  0.66666700  0.33333300  0.00000000  1.0
  Cr  Cr1  1  0.33333300  0.66666700  0.00000000  1.0
  Cr  Cr2  1  0.33333300  0.66666700  0.50000000  1.0
  Cr  Cr3  1  0.66666700  0.33333300  0.50000000  1.0
  Cr  Cr4  1  0.77028300  0.77028300  0.75000000  1.0
  Cr  Cr5  1  0.22971700  0.00000000  0.75000000  1.0
  Cr  Cr6  1  0.00000000  0.22971700  0.75000000  1.0
  Cr  Cr7  1  0.22971700  0.22971700  0.25000000  1.0
  Cr  Cr8  1  0.77028300  0.00000000  0.25000000  1.0
  Cr  Cr9  1  0.00000000  0.77028300  0.25000000  1.0
  Si  Si10  1  0.40568500  0.40568500  0.75000000  1.0
  Si  Si11  1  0.59431500  0.00000000  0.75000000  1.0
  Si  Si12  1  0.00000000  0.59431500  0.75000000  1.0
  Si  Si13  1  0.59431500  0.59431500  0.25000000  1.0
  Si  Si14  1  0.40568500  0.00000000  0.25000000  1.0
  Si  Si15  1  0.00000000  0.40568500  0.25000000  1.0
  C  C16  1  0.00000000  0.00000000  0.00000000  1.0
  C  C17  1  0.00000000  0.00000000  0.50000000  1.0

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