Ho7Er3(Sn3P)2

High-Entropy Materials HEA

MP-ID: mp-3296522 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Ho7Er3(Sn3P)2

MP-ID

mp-3296522

Elements

Sites

Density

8.6411

g/cm³

Volume

467.06

Å³

Cell a

8.9486

Cell b

8.9486

Cell c

6.7349

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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 24)

2θ	d (Å)	I	hkl
19.84	4.4743	1.6	(2,-1,-1,0)
22.95	3.8749	2.0	(2,0,-2,0)
23.88	3.7268	1.0	(2,-1,-1,1)
26.47	3.3675	14.2	(0,0,0,2)
28.91	3.0885	16.6	(1,0,-1,2)
30.52	2.9291	28.9	(3,-1,-2,0)
33.30	2.6906	84.8	(2,-1,-1,2)
33.36	2.6861	100.0	(3,-1,-2,1)
34.73	2.5832	36.4	(3,0,-3,0)
35.31	2.5417	5.3	(2,0,-2,2)
40.31	2.2372	1.2	(2,2,-4,0)
40.83	2.2100	1.2	(3,-1,-2,2)
42.04	2.1494	2.7	(4,-1,-3,0)
42.58	2.1231	4.0	(2,2,-4,1)
42.58	2.1231	2.0	(4,-2,-2,1)
44.23	2.0476	2.8	(1,3,-4,1)
44.23	2.0476	5.7	(4,-1,-3,1)
46.89	1.9374	2.8	(4,0,-4,0)
48.88	1.8634	19.6	(4,-2,-2,2)
50.37	1.8118	1.4	(4,-1,-3,2)
51.27	1.7818	30.1	(3,-1,-2,3)
53.29	1.7190	8.4	(5,-2,-3,1)
54.24	1.6911	12.8	(5,-1,-4,0)
54.50	1.6837	12.0	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-1.08629

eV/atom

Energy/atom

-28.77668

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.7767

eV/atom

Volume/atom

25.95

Å³

c/a Ratio

0.7526

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.389

Element Family

Lanthanide

Solute Fraction

0.611

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2763

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6108

J/mol·K

Ω Parameter

2.8235

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.974%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3955

smaller = more stable mixing

VEC

8.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.428

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoni

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296522

Reference Citation

The crystal structure and related material properties of Ho7Er3(Sn3P)2 were obtained from the Materials Project database (MP-ID: mp-3296522, 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_Ho7Er3(Sn3P)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94861750
_cell_length_b   8.94861808
_cell_length_c   6.73489764
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999786
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho7Er3(Sn3P)2
_chemical_formula_sum   'Ho7 Er3 Sn6 P2'
_cell_volume   467.06094974
_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  0.66666700  0.33333300  0.00000000  1.0
  Ho  Ho1  1  0.76108968  0.76112891  0.74986899  1.0
  Ho  Ho2  1  0.23887109  0.99996078  0.74986899  1.0
  Ho  Ho3  1  0.00003922  0.23891032  0.74986899  1.0
  Ho  Ho4  1  0.23887109  0.23891032  0.25013101  1.0
  Ho  Ho5  1  0.76108968  0.99996078  0.25013101  1.0
  Ho  Ho6  1  0.00003922  0.76112891  0.25013101  1.0
  Er  Er7  1  0.33333300  0.66666700  0.00000000  1.0
  Er  Er8  1  0.33333300  0.66666700  0.50000000  1.0
  Er  Er9  1  0.66666700  0.33333300  0.50000000  1.0
  Sn  Sn10  1  0.40169780  0.40200928  0.74937312  1.0
  Sn  Sn11  1  0.59799072  0.99968852  0.74937312  1.0
  Sn  Sn12  1  0.00031148  0.59830220  0.74937312  1.0
  Sn  Sn13  1  0.59799072  0.59830220  0.25062688  1.0
  Sn  Sn14  1  0.40169780  0.99968852  0.25062688  1.0
  Sn  Sn15  1  0.00031148  0.40200928  0.25062688  1.0
  P  P16  1  0.00000000  0.00000000  0.00000000  1.0
  P  P17  1  0.00000000  0.00000000  0.50000000  1.0

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