Li4Ho4(SiGe)3

高熵材料 HEA

MP-ID: mp-3295729 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ho4(SiGe)3

MP-ID

mp-3295729

Elements

Sites

Density

6.4195

g/cm³

Volume

256.00

Å³

Cell a

9.2477

Cell b

9.2477

Cell c

6.7013

α Angle

89.99

β Angle

90.01

γ Angle

153.47

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
9.83	9.0009	15.2	(1,-1,0)
16.49	5.3755	2.2	(1,-1,-1)
16.49	5.3748	7.0	(1,-1,1)
21.51	4.1309	65.5	(1,0,0)
23.81	3.7363	27.7	(2,-2,-1)
23.82	3.7359	27.1	(2,-2,1)
25.33	3.5165	1.0	(1,0,-1)
25.71	3.4650	25.9	(2,-1,0)
26.60	3.3506	72.6	(0,0,2)
28.42	3.1400	1.1	(1,-1,2)
29.01	3.0780	5.4	(2,-1,-1)
29.01	3.0778	6.2	(2,-1,1)
32.61	2.7455	6.4	(3,-2,0)
32.70	2.7385	21.0	(3,-3,-1)
32.70	2.7382	28.1	(3,-3,1)
34.46	2.6023	28.5	(0,1,2)
34.46	2.6023	28.5	(1,0,-2)
34.47	2.6022	65.3	(1,0,2)
35.33	2.5407	100.0	(3,-2,-1)
35.33	2.5405	92.7	(3,-2,1)
37.33	2.4088	3.4	(1,-2,-2)
37.33	2.4088	3.4	(2,-1,-2)
37.33	2.4086	3.3	(2,-1,2)
40.07	2.2502	10.6	(4,-4,0)

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Energy Properties

Formation Energy/atom

-0.72307

eV/atom

Energy/atom

-15.65232

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6523

eV/atom

Volume/atom

18.29

Å³

c/a Ratio

0.7247

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Li · 0.286

Element Family

Alkali-AlkEarth

Solute Fraction

0.714

Interstitial Fraction

0.214

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3761

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.4405

J/mol·K

Ω Parameter

0.7562

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.768%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4326

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.853

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9926

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfniv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295729

Reference Citation

The crystal structure and related material properties of Li4Ho4(SiGe)3 were obtained from the Materials Project database (MP-ID: mp-3295729, 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…

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Raw CIF Data

# generated using pymatgen
data_Li4Ho4(SiGe)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.24765835
_cell_length_b   9.24765836
_cell_length_c   6.70128346
_cell_angle_alpha   89.99243012
_cell_angle_beta   90.00756823
_cell_angle_gamma   153.46810116
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ho4(SiGe)3
_chemical_formula_sum   'Li4 Ho4 Si3 Ge3'
_cell_volume   255.99624315
_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
  Li  Li0  1  0.19191258  0.80808742  0.05822074  1.0
  Li  Li1  1  0.19012221  0.80987779  0.43807349  1.0
  Li  Li2  1  0.80892047  0.19107953  0.94099987  1.0
  Li  Li3  1  0.80997670  0.19002330  0.55973468  1.0
  Ho  Ho4  1  0.34433776  0.65566224  0.25204651  1.0
  Ho  Ho5  1  0.65591434  0.34408566  0.74500263  1.0
  Ho  Ho6  1  0.55247996  0.44752004  0.25292122  1.0
  Ho  Ho7  1  0.44627564  0.55372436  0.75046749  1.0
  Si  Si8  1  0.93892904  0.06107096  0.07429216  1.0
  Si  Si9  1  0.94050553  0.05949447  0.42820429  1.0
  Si  Si10  1  0.05950479  0.94049521  0.56860164  1.0
  Ge  Ge11  1  0.72053689  0.27946311  0.25097157  1.0
  Ge  Ge12  1  0.27916333  0.72083667  0.74794125  1.0
  Ge  Ge13  1  0.06141777  0.93858223  0.93252347  1.0

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