HoSiTc4P

高熵材料 HEA

MP-ID: mp-3295352 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

HoSiTc4P

MP-ID

mp-3295352

Elements

Sites

Density

9.4772

g/cm³

Volume

215.86

Å³

Cell a

7.3332

Cell b

7.3332

Cell c

4.0142

α Angle

90.00

β Angle

90.00

γ Angle

89.52

Space Group

Cmmm

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
17.17	5.1638	2.2	(1,-1,0)
24.28	3.6665	20.6	(2,0,0)
25.29	3.5211	19.3	(1,0,1)
27.10	3.2904	1.8	(2,1,0)
28.07	3.1791	14.9	(1,1,1)
28.16	3.1692	15.6	(1,-1,1)
34.45	2.6035	4.2	(2,2,0)
34.75	2.5819	6.7	(2,-2,0)
35.27	2.5447	100.0	(2,1,1)
35.42	2.5346	97.5	(2,-1,1)
38.73	2.3247	49.8	(3,1,0)
38.94	2.3131	46.5	(3,-1,0)
41.33	2.1843	38.5	(2,2,1)
41.59	2.1715	46.9	(2,-2,1)
44.37	2.0417	5.9	(3,2,0)
44.73	2.0260	4.5	(3,-2,0)
45.07	2.0117	31.0	(3,1,1)
45.18	2.0071	55.2	(0,0,2)
45.24	2.0042	26.0	(3,-1,1)
51.27	1.7820	13.9	(4,1,0)
51.48	1.7750	11.9	(4,-1,0)
51.94	1.7606	5.7	(2,0,2)
52.74	1.7356	2.9	(3,3,0)
53.22	1.7213	1.7	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.70913

eV/atom

Energy/atom

-22.78282

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.7828

eV/atom

Volume/atom

15.42

Å³

c/a Ratio

0.5474

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

16.6190

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.177%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2705

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.110

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmui

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295352

Reference Citation

The crystal structure and related material properties of HoSiTc4P were obtained from the Materials Project database (MP-ID: mp-3295352, 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_HoSiTc4P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33322676
_cell_length_b   7.33322676
_cell_length_c   4.01419622
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.52338198
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoSiTc4P
_chemical_formula_sum   'Ho2 Si2 Tc8 P2'
_cell_volume   215.86080864
_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  0.50000000  0.50000000  0.00000000  1.0
  Ho  Ho1  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si2  1  0.71194884  0.71194884  0.50000000  1.0
  Si  Si3  1  0.28805116  0.28805116  0.50000000  1.0
  Tc  Tc4  1  0.59422973  0.15502886  0.50000000  1.0
  Tc  Tc5  1  0.40577027  0.84497114  0.50000000  1.0
  Tc  Tc6  1  0.08157072  0.33890007  0.00000000  1.0
  Tc  Tc7  1  0.91842928  0.66109993  0.00000000  1.0
  Tc  Tc8  1  0.15502886  0.59422973  0.50000000  1.0
  Tc  Tc9  1  0.84497114  0.40577027  0.50000000  1.0
  Tc  Tc10  1  0.33890007  0.08157072  0.00000000  1.0
  Tc  Tc11  1  0.66109993  0.91842928  0.00000000  1.0
  P  P12  1  0.20591874  0.79408126  0.00000000  1.0
  P  P13  1  0.79408126  0.20591874  0.00000000  1.0

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