Ho3P2Se

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248155 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ho3P2Se

MP-ID

mp-3248155

Elements

Sites

Density

7.7855

g/cm³

Volume

135.59

Å³

Cell a

6.9390

Cell b

6.9390

Cell c

6.9390

α Angle

146.60

β Angle

131.94

γ Angle

59.79

Space Group

Immm

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
23.50	3.7856	4.4	(0,1,0)
27.27	3.2706	77.9	(2,1,-1)
27.37	3.2585	80.1	(0,0,1)
29.70	3.0079	4.3	(2,2,-2)
31.22	2.8652	1.8	(1,1,0)
31.22	2.8652	5.4	(2,0,-1)
31.64	2.8279	91.0	(1,2,-1)
31.64	2.8279	91.0	(2,1,-2)
31.67	2.8257	92.7	(1,-1,1)
39.81	2.2644	2.3	(1,0,1)
40.76	2.2140	2.2	(3,2,-2)
40.76	2.2140	2.2	(2,3,-3)
43.97	2.0595	1.5	(3,1,-1)
43.97	2.0595	1.5	(1,3,-3)
45.22	2.0053	31.6	(3,3,-3)
45.37	1.9989	100.0	(2,1,0)
45.37	1.9989	33.3	(1,2,-3)
45.49	1.9941	33.8	(1,-1,-1)
53.67	1.7078	5.7	(3,3,-2)
53.67	1.7078	17.0	(4,2,-3)
53.76	1.7051	6.3	(3,0,0)
53.76	1.7051	6.3	(0,3,-3)
53.82	1.7033	13.1	(1,-1,2)
53.85	1.7026	6.3	(1,2,0)

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Energy Properties

Formation Energy/atom

-1.98495

eV/atom

Energy/atom

-23.81157

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.8116

eV/atom

Volume/atom

22.60

Å³

c/a Ratio

1.0000

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.124%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5532

smaller = more stable mixing

VEC

7.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Interstitial Alloy

Matrix Element

Ho · 0.500

Related Tasks

Related computation task IDs (1)

aaahcuzb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248155

Reference Citation

The crystal structure and related material properties of Ho3P2Se were obtained from the Materials Project database (MP-ID: mp-3248155, 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_Ho3P2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93903045
_cell_length_b   6.93903045
_cell_length_c   6.93902978
_cell_angle_alpha   146.59873155
_cell_angle_beta   131.94008840
_cell_angle_gamma   59.78879930
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3P2Se
_chemical_formula_sum   'Ho3 P2 Se1'
_cell_volume   135.58578623
_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
  Ho  Ho0  1  0.50000000  0.00000000  0.50000000  1.0
  Ho  Ho1  1  0.17722463  0.67722463  0.50000000  1.0
  Ho  Ho2  1  0.82277537  0.32277537  0.50000000  1.0
  P  P3  1  0.66428384  0.66428384  1.00000000  1.0
  P  P4  1  0.33571616  0.33571616  0.00000000  1.0
  Se  Se5  1  0.00000000  0.00000000  0.00000000  1.0

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