Ba4Si7PIr8

High-Entropy Materials HEA

MP-ID: mp-3294232 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba4Si7PIr8

MP-ID

mp-3294232

Elements

Sites

Density

9.3482

g/cm³

Volume

411.15

Å³

Cell a

6.7152

Cell b

7.7372

Cell c

7.9196

α Angle

87.75

β Angle

90.03

γ Angle

89.65

Space Group

Point Group

Crystal System

Triclinic

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
17.31	5.1221	37.0	(1,0,-1)
17.33	5.1181	35.2	(1,0,1)
17.44	5.0853	15.7	(1,1,0)
17.55	5.0543	17.6	(1,-1,0)
20.52	4.3282	4.4	(1,1,1)
20.60	4.3114	4.2	(1,-1,-1)
21.00	4.2297	2.4	(1,1,-1)
21.10	4.2097	2.0	(1,-1,1)
22.47	3.9567	15.2	(0,0,2)
23.01	3.8656	1.5	(0,2,0)
25.24	3.5285	4.0	(0,2,1)
26.05	3.4207	1.1	(0,2,-1)
26.55	3.3576	1.3	(2,0,0)
28.22	3.1618	44.1	(1,1,2)
28.28	3.1561	43.3	(1,-1,-2)
28.51	3.1303	58.1	(1,2,1)
28.64	3.1167	56.9	(1,-2,-1)
28.88	3.0917	2.9	(2,0,-1)
28.89	3.0900	3.2	(2,0,1)
28.94	3.0852	1.2	(1,1,-2)
29.02	3.0766	1.7	(1,-1,2)
30.94	2.8903	13.7	(2,1,1)
31.05	2.8803	14.0	(2,-1,-1)
31.26	2.8611	99.3	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.94710

eV/atom

Energy/atom

-30.71168

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.7117

eV/atom

Volume/atom

20.56

Å³

c/a Ratio

1.1793

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

Ir · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2056

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0236

J/mol·K

Ω Parameter

4.2572

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.511%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4896

smaller = more stable mixing

VEC

5.650

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.478

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8697

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfldg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294232

Reference Citation

The crystal structure and related material properties of Ba4Si7PIr8 were obtained from the Materials Project database (MP-ID: mp-3294232, 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_Ba4Si7PIr8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71522630
_cell_length_b   7.73723506
_cell_length_c   7.91954696
_cell_angle_alpha   87.74634377
_cell_angle_beta   90.03062832
_cell_angle_gamma   89.64802867
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Si7PIr8
_chemical_formula_sum   'Ba4 Si7 P1 Ir8'
_cell_volume   411.15200469
_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
  Ba  Ba0  1  0.37793588  0.00084576  0.23765333  1.0
  Ba  Ba1  1  0.87314795  0.49950641  0.76350709  1.0
  Ba  Ba2  1  0.12386339  0.49837674  0.23321543  1.0
  Ba  Ba3  1  0.62078604  0.99842823  0.76520265  1.0
  Si  Si4  1  0.14398232  0.18979604  0.56301698  1.0
  Si  Si5  1  0.64418988  0.31385314  0.43488232  1.0
  Si  Si6  1  0.85631505  0.81254272  0.43788126  1.0
  Si  Si7  1  0.91898761  0.12867480  0.07235346  1.0
  Si  Si8  1  0.58261375  0.63374637  0.07534364  1.0
  Si  Si9  1  0.08509124  0.87059461  0.92745140  1.0
  Si  Si10  1  0.35261692  0.68681168  0.56216761  1.0
  P  P11  1  0.41854119  0.36973480  0.92547828  1.0
  Ir  Ir12  1  0.39335686  0.38493186  0.62546436  1.0
  Ir  Ir13  1  0.60732684  0.61563935  0.37822325  1.0
  Ir  Ir14  1  0.10862509  0.88823772  0.62352303  1.0
  Ir  Ir15  1  0.17084812  0.17218826  0.86373577  1.0
  Ir  Ir16  1  0.66068061  0.32883288  0.13356747  1.0
  Ir  Ir17  1  0.83620278  0.83119170  0.13836410  1.0
  Ir  Ir18  1  0.33231443  0.66119454  0.86174973  1.0
  Ir  Ir19  1  0.89257504  0.11487341  0.37721885  1.0

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