HoAlCuSi

高熵材料 HEA

MP-ID: mp-3251284 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

HoAlCuSi

MP-ID

mp-3251284

Elements

Sites

Density

6.7937

g/cm³

Volume

138.61

Å³

Cell a

8.9951

Cell b

8.9951

Cell c

3.9468

α Angle

90.00

β Angle

90.00

γ Angle

154.28

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
10.09	8.7694	3.9	(1,-1,0)
20.25	4.3847	33.3	(2,-2,0)
22.78	3.9043	17.3	(1,0,0)
24.74	3.5991	19.1	(1,-1,1)
30.47	2.9334	34.8	(2,-2,1)
30.58	2.9231	7.4	(3,-3,0)
32.25	2.7757	55.9	(1,0,1)
33.97	2.6387	29.2	(2,-3,0)
33.97	2.6387	29.2	(3,-2,0)
35.43	2.5334	100.0	(2,-1,1)
38.32	2.3490	12.4	(3,-3,1)
41.15	2.1936	4.3	(3,-2,1)
42.56	2.1241	3.5	(3,-4,0)
42.56	2.1241	3.5	(4,-3,0)
45.29	2.0024	25.0	(1,1,0)
45.99	1.9734	23.9	(0,0,2)
47.44	1.9165	32.2	(4,-4,1)
50.08	1.8214	6.5	(3,-1,0)
50.73	1.7996	6.2	(2,-2,2)
51.92	1.7612	4.3	(1,0,2)
52.15	1.7539	1.3	(5,-5,0)
52.20	1.7523	8.3	(4,-5,0)
52.20	1.7523	8.3	(5,-4,0)
52.28	1.7498	5.5	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.65855

eV/atom

Energy/atom

-15.46705

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.4671

eV/atom

Volume/atom

17.33

Å³

c/a Ratio

0.4388

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 · 0.250

Element Family

Lanthanide

Solute Fraction

0.750

Interstitial Fraction

0.250

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

2.3514

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.504%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2750

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczpk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251284

Reference Citation

The crystal structure and related material properties of HoAlCuSi were obtained from the Materials Project database (MP-ID: mp-3251284, 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_HoAlCuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99506129
_cell_length_b   8.99506184
_cell_length_c   3.94681334
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   154.27524131
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoAlCuSi
_chemical_formula_sum   'Ho2 Al2 Cu2 Si2'
_cell_volume   138.60951534
_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
  Ho  Ho0  1  0.90189265  0.09810735  0.75000000  1.0
  Ho  Ho1  1  0.09810735  0.90189265  0.25000000  1.0
  Al  Al2  1  0.24970645  0.75029355  0.75000000  1.0
  Al  Al3  1  0.75029355  0.24970645  0.25000000  1.0
  Cu  Cu4  1  0.66600685  0.33399315  0.75000000  1.0
  Cu  Cu5  1  0.33399315  0.66600685  0.25000000  1.0
  Si  Si6  1  0.53702964  0.46297036  0.75000000  1.0
  Si  Si7  1  0.46297036  0.53702964  0.25000000  1.0

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