HoCr2Si2C

高熵材料 HEA

MP-ID: mp-1024999 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

HoCr2Si2C

MP-ID

mp-1024999

Elements

Sites

Density

6.7917

g/cm³

Volume

82.42

Å³

Cell a

3.9362

Cell b

3.9362

Cell c

5.3196

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
16.67	5.3196	5.3	(0,0,1)
22.59	3.9362	30.4	(1,0,0)
28.20	3.1642	52.9	(1,0,1)
32.16	2.7833	14.4	(1,1,0)
33.70	2.6598	22.0	(0,0,2)
36.43	2.4662	100.0	(1,1,1)
40.95	2.2038	50.3	(1,0,2)
46.12	1.9681	38.9	(2,0,0)
49.37	1.8458	2.2	(2,0,1)
51.94	1.7603	6.7	(2,1,0)
54.94	1.6712	17.6	(2,1,1)
56.96	1.6167	12.7	(1,0,3)
58.32	1.5821	16.9	(2,0,2)
62.06	1.4955	14.7	(1,1,3)
63.36	1.4680	27.2	(2,1,2)
67.28	1.3917	12.0	(2,2,0)
70.86	1.3299	4.7	(0,0,4)
71.97	1.3121	1.2	(3,0,0)
74.48	1.2739	3.6	(3,0,1)
75.45	1.2599	2.7	(1,0,4)
76.21	1.2493	10.9	(2,1,3)
76.54	1.2448	2.8	(3,1,0)
77.39	1.2331	7.0	(2,2,2)
79.00	1.2120	19.8	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.45473

eV/atom

Energy/atom

-7.78563

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.5274

eV/atom

Volume/atom

13.74

Å³

c/a Ratio

1.3514

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8323

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.7298

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.201%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3968

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadopea aaadvyvz aaaeprql aaafbiqp aaagjsne

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024999

Reference Citation

The crystal structure and related material properties of HoCr2Si2C were obtained from the Materials Project database (MP-ID: mp-1024999, 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_HoCr2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93623974
_cell_length_b   3.93623974
_cell_length_c   5.31954804
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoCr2Si2C
_chemical_formula_sum   'Ho1 Cr2 Si2 C1'
_cell_volume   82.42098845
_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
  Ho  Ho0  1  -0.00000000  -0.00000000  0.50000000  1.0
  Cr  Cr1  1  -0.00000000  0.50000000  0.00000000  1.0
  Cr  Cr2  1  0.50000000  -0.00000000  0.00000000  1.0
  Si  Si3  1  0.50000000  0.50000000  0.27888054  1.0
  Si  Si4  1  0.50000000  0.50000000  0.72111946  1.0
  C  C5  1  -0.00000000  -0.00000000  0.00000000  1.0

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