LaHoSiNi9

高熵材料 HEA

MP-ID: mp-3293720 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

LaHoSiNi9

MP-ID

mp-3293720

Elements

Sites

Density

8.7883

g/cm³

Volume

162.53

Å³

Cell a

3.9287

Cell b

5.0002

Cell c

8.2736

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

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
10.69	8.2736	1.1	(0,0,1)
17.74	5.0002	3.6	(0,1,0)
20.76	4.2794	3.6	(0,1,1)
22.63	3.9287	13.9	(1,0,0)
25.09	3.5489	1.1	(1,0,1)
30.90	2.8941	40.5	(1,1,1)
31.40	2.8487	35.1	(1,0,2)
35.92	2.5001	16.2	(0,2,0)
37.23	2.4149	39.7	(0,1,3)
39.94	2.2572	2.9	(1,0,3)
42.24	2.1397	36.7	(0,2,2)
42.88	2.1092	66.0	(1,2,0)
43.77	2.0684	14.0	(0,0,4)
44.01	2.0573	100.0	(1,1,3)
44.32	2.0439	2.1	(1,2,1)
46.22	1.9643	41.9	(2,0,0)
47.57	1.9113	1.2	(0,1,4)
48.44	1.8791	4.4	(1,2,2)
49.82	1.8302	2.5	(1,0,4)
59.88	1.5446	7.2	(2,2,0)
60.78	1.5239	18.4	(2,1,3)
61.46	1.5086	6.1	(1,3,1)
62.94	1.4768	7.1	(1,2,4)
63.81	1.4586	6.4	(1,1,5)

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Energy Properties

Formation Energy/atom

-0.42936

eV/atom

Energy/atom

-15.36564

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.3656

eV/atom

Volume/atom

13.54

Å³

c/a Ratio

2.1060

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.750

Element Family

3d-TM

Solute Fraction

0.250

Interstitial Fraction

0.083

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8370

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9587

J/mol·K

Ω Parameter

0.6331

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.541%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2786

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.471

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6038

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkjo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293720

Reference Citation

The crystal structure and related material properties of LaHoSiNi9 were obtained from the Materials Project database (MP-ID: mp-3293720, 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_LaHoSiNi9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92867102
_cell_length_b   5.00020095
_cell_length_c   8.27356502
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHoSiNi9
_chemical_formula_sum   'La1 Ho1 Si1 Ni9'
_cell_volume   162.52710702
_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
  La  La0  1  0.00000000  0.50000000  0.00000000  1.0
  Ho  Ho1  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si2  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.50000000  0.34404669  1.0
  Ni  Ni4  1  0.00000000  0.00000000  0.83047677  1.0
  Ni  Ni5  1  0.00000000  0.00000000  0.16952323  1.0
  Ni  Ni6  1  0.00000000  0.50000000  0.65595331  1.0
  Ni  Ni7  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni8  1  0.50000000  0.76057917  0.26473390  1.0
  Ni  Ni9  1  0.50000000  0.23942083  0.73526610  1.0
  Ni  Ni10  1  0.50000000  0.23942083  0.26473390  1.0
  Ni  Ni11  1  0.50000000  0.76057917  0.73526610  1.0

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