HoAsPt

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1095550 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HoAsPt

MP-ID

mp-1095550

Elements

Sites

Density

12.1043

g/cm³

Volume

238.67

Å³

Cell a

4.2522

Cell b

4.2522

Cell c

15.2420

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
23.34	3.8105	4.7	(0,0,0,4)
24.17	3.6825	1.1	(1,0,-1,0)
24.87	3.5795	16.2	(1,0,-1,1)
29.97	2.9817	1.3	(1,0,-1,3)
33.85	2.6480	100.0	(1,0,-1,4)
38.33	2.3482	11.6	(1,0,-1,5)
42.52	2.1261	58.2	(2,-1,-1,0)
47.74	1.9053	11.7	(0,0,0,8)
49.07	1.8566	3.9	(2,-1,-1,4)
49.89	1.8280	2.6	(2,0,-2,1)
55.42	1.6579	24.7	(2,0,-2,4)
58.57	1.5761	3.5	(2,0,-2,5)
60.14	1.5386	4.9	(1,0,-1,9)
65.82	1.4189	26.9	(2,-1,-1,8)
67.58	1.3861	2.2	(3,-1,-2,1)
72.27	1.3074	22.4	(3,-1,-2,4)
75.02	1.2661	3.4	(3,-1,-2,5)
76.41	1.2465	2.4	(2,0,-2,9)
77.81	1.2275	10.0	(3,0,-3,0)
79.89	1.2008	6.7	(1,0,-1,12)
87.27	1.1172	2.2	(1,0,-1,13)

Get direct link

Energy Properties

Formation Energy/atom

-1.37911

eV/atom

Energy/atom

-34.40464

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.4046

eV/atom

Volume/atom

19.89

Å³

c/a Ratio

3.5845

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.243%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4732

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnabc aaadsvvo aaaekrxt aaaetpop aaafiqmd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095550

Reference Citation

The crystal structure and related material properties of HoAsPt were obtained from the Materials Project database (MP-ID: mp-1095550, 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_HoAsPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25218002
_cell_length_b   4.25218002
_cell_length_c   15.24200327
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999808
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoAsPt
_chemical_formula_sum   'Ho4 As4 Pt4'
_cell_volume   238.66897878
_cell_formula_units_Z   4
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  -0.00000000  -0.00000000  0.50000000  1.0
  Ho  Ho1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Ho  Ho2  1  -0.00000000  -0.00000000  0.25000000  1.0
  Ho  Ho3  1  -0.00000000  -0.00000000  0.75000000  1.0
  As  As4  1  0.33333300  0.66666700  0.88399276  1.0
  As  As5  1  0.66666700  0.33333300  0.11600724  1.0
  As  As6  1  0.66666700  0.33333300  0.38399276  1.0
  As  As7  1  0.33333300  0.66666700  0.61600724  1.0
  Pt  Pt8  1  0.33333300  0.66666700  0.36404509  1.0
  Pt  Pt9  1  0.66666700  0.33333300  0.63595491  1.0
  Pt  Pt10  1  0.66666700  0.33333300  0.86404509  1.0
  Pt  Pt11  1  0.33333300  0.66666700  0.13595491  1.0

Get direct link