Ho2Re2Si2C

高熵材料 HEA

MP-ID: mp-1025320 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ho2Re2Si2C

MP-ID

mp-1025320

Elements

Sites

Density

10.7179

g/cm³

Volume

119.37

Å³

Cell a

5.8140

Cell b

5.8140

Cell c

6.9117

α Angle

55.15

β Angle

55.15

γ Angle

40.07

Space Group

C2/m

Point Group

2/m

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
16.16	5.4861	25.8	(0,0,1)
20.49	4.3355	5.3	(1,1,0)
24.59	3.6198	11.2	(1,0,0)
25.79	3.4542	9.2	(1,1,2)
25.82	3.4509	15.6	(1,0,1)
32.65	2.7430	2.8	(0,0,2)
32.92	2.7205	5.3	(1,0,-1)
33.23	2.6961	44.3	(1,1,-1)
33.44	2.6800	95.9	(2,1,1)
33.67	2.6620	12.1	(2,2,2)
33.99	2.6377	13.9	(2,2,1)
35.70	2.5152	100.0	(1,0,2)
38.48	2.3394	22.7	(2,1,0)
40.21	2.2428	5.0	(1,1,3)
40.85	2.2089	28.9	(2,2,3)
45.50	1.9937	1.0	(2,1,3)
45.54	1.9918	29.2	(1,-1,0)
46.33	1.9598	3.1	(1,0,-2)
47.48	1.9150	2.7	(3,2,2)
48.63	1.8722	3.1	(1,-1,1)
48.91	1.8621	4.7	(1,1,-2)
49.30	1.8485	7.2	(2,1,-1)
49.83	1.8299	4.4	(1,0,3)
49.87	1.8287	2.5	(0,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.61479

eV/atom

Energy/atom

-8.35382

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.3538

eV/atom

Volume/atom

17.05

Å³

c/a Ratio

1.1888

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

2.2769

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.020%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4230

smaller = more stable mixing

VEC

6.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.399

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadbjgu aaadolva aaaducgp aaaeptev aaafbkex

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025320

Reference Citation

The crystal structure and related material properties of Ho2Re2Si2C were obtained from the Materials Project database (MP-ID: mp-1025320, 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_Ho2Re2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81395598
_cell_length_b   5.81395598
_cell_length_c   6.91169539
_cell_angle_alpha   55.14845293
_cell_angle_beta   55.14845293
_cell_angle_gamma   40.06832071
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2Re2Si2C
_chemical_formula_sum   'Ho2 Re2 Si2 C1'
_cell_volume   119.36846462
_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  0.42798900  0.42798900  0.29920500  1.0
  Ho  Ho1  1  0.57201100  0.57201100  0.70079500  1.0
  Re  Re2  1  0.79242100  0.79242100  0.09322700  1.0
  Re  Re3  1  0.20757900  0.20757900  0.90677300  1.0
  Si  Si4  1  0.85830600  0.85830600  0.68055700  1.0
  Si  Si5  1  0.14169400  0.14169400  0.31944300  1.0
  C  C6  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link