Er5Ga5P7Ir19
High-Entropy Materials HEAMP-ID: mp-3294423 · Space group: Pm (#6)
Basic Information
Formula
Er5Ga5P7Ir19
MP-ID
mp-3294423
Elements
4
Sites
36
Density
14.9641
g/cm³
Volume
560.82
ų
Cell a
12.8365
Å
Cell b
12.8307
Å
Cell c
3.9362
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.11
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.95 | 11.1205 | 2.5 | (1,-1,0,0) |
| 7.96 | 11.1042 | 1.7 | (1,0,-1,0) |
| 7.97 | 11.0992 | 2.1 | (0,1,-1,0) |
| 13.80 | 6.4183 | 6.3 | (2,-1,-1,0) |
| 13.80 | 6.4153 | 5.9 | (1,-2,1,0) |
| 13.82 | 6.4060 | 4.9 | (1,1,-2,0) |
| 21.14 | 4.2028 | 1.9 | (3,-2,-1,0) |
| 21.15 | 4.2014 | 1.3 | (2,-3,1,0) |
| 21.16 | 4.1980 | 1.2 | (1,-3,2,0) |
| 21.18 | 4.1945 | 1.5 | (2,1,-3,0) |
| 21.19 | 4.1936 | 1.4 | (1,2,-3,0) |
| 26.56 | 3.3555 | 1.7 | (2,-1,-1,1) |
| 26.57 | 3.3551 | 2.3 | (1,-2,1,1) |
| 26.58 | 3.3537 | 2.0 | (1,1,-2,1) |
| 27.80 | 3.2091 | 13.2 | (4,-2,-2,0) |
| 27.81 | 3.2077 | 12.9 | (2,-4,2,0) |
| 27.85 | 3.2030 | 15.7 | (2,2,-4,0) |
| 29.01 | 3.0783 | 1.1 | (3,1,-4,0) |
| 31.13 | 2.8730 | 6.1 | (3,-2,-1,1) |
| 31.14 | 2.8725 | 6.9 | (2,-3,1,1) |
| 31.14 | 2.8721 | 6.9 | (3,-1,-2,1) |
| 31.15 | 2.8714 | 4.6 | (1,-3,2,1) |
| 31.16 | 2.8703 | 6.4 | (2,1,-3,1) |
| 31.16 | 2.8700 | 8.8 | (1,2,-3,1) |
Energy Properties
Formation Energy/atom
-0.86571
eV/atom
Energy/atom
-36.55136
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.5514
eV/atom
Volume/atom
15.58
ų
c/a Ratio
0.3066
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.528
Element Family
5d-TM
Solute Fraction
0.472
Interstitial Fraction
0.194
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2041
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0107
J/mol·K
Ω Parameter
11.1202
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.591%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3365
smaller = more stable mixing
VEC
7.806
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.620
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8686
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294423
Reference Citation
The crystal structure and related material properties of Er5Ga5P7Ir19 were obtained from the Materials Project database (MP-ID: mp-3294423, 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…
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Raw CIF Data
# generated using pymatgen
data_Er5Ga5P7Ir19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.83651731
_cell_length_b 12.83069791
_cell_length_c 3.93624153
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.11146122
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Ga5P7Ir19
_chemical_formula_sum 'Er5 Ga5 P7 Ir19'
_cell_volume 560.81675973
_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
Er Er0 1 0.66714161 0.33093323 0.00000000 1.0
Er Er1 1 0.33281711 0.66885665 0.00000000 1.0
Er Er2 1 0.81643996 0.81197211 0.50000000 1.0
Er Er3 1 0.18363044 0.00156559 0.50000000 1.0
Er Er4 1 0.99587160 0.18291868 0.50000000 1.0
Ga Ga5 1 0.68006865 0.15990378 0.50000000 1.0
Ga Ga6 1 0.83712221 0.51474999 0.50000000 1.0
Ga Ga7 1 0.63734047 0.63873793 0.00000000 1.0
Ga Ga8 1 0.36181627 0.00123678 0.00000000 1.0
Ga Ga9 1 0.00375212 0.36478383 0.00000000 1.0
P P10 1 0.47895562 0.31409236 0.50000000 1.0
P P11 1 0.17790665 0.69716113 0.50000000 1.0
P P12 1 0.51631939 0.82266329 0.50000000 1.0
P P13 1 0.30425704 0.48532774 0.50000000 1.0
P P14 1 0.17701634 0.18120054 0.00000000 1.0
P P15 1 0.82035896 0.99479726 0.00000000 1.0
P P16 1 0.00071734 0.82195540 0.00000000 1.0
Ir Ir17 1 0.81020657 0.17012249 0.00000000 1.0
Ir Ir18 1 0.82455687 0.63221984 0.00000000 1.0
Ir Ir19 1 0.37243766 0.20335799 0.00000000 1.0
Ir Ir20 1 0.17933663 0.79581546 0.00000000 1.0
Ir Ir21 1 0.61057119 0.81844589 0.00000000 1.0
Ir Ir22 1 0.20845909 0.38609673 0.00000000 1.0
Ir Ir23 1 0.44904233 0.44556603 0.00000000 1.0
Ir Ir24 1 0.55844181 0.00912831 0.00000000 1.0
Ir Ir25 1 0.99435928 0.55324118 0.00000000 1.0
Ir Ir26 1 0.27863471 0.28366011 0.50000000 1.0
Ir Ir27 1 0.71949572 0.98757971 0.50000000 1.0
Ir Ir28 1 0.00818613 0.72871821 0.50000000 1.0
Ir Ir29 1 0.87539648 0.34984722 0.50000000 1.0
Ir Ir30 1 0.63648988 0.50386954 0.50000000 1.0
Ir Ir31 1 0.48009777 0.13417214 0.50000000 1.0
Ir Ir32 1 0.36902160 0.87029419 0.50000000 1.0
Ir Ir33 1 0.49883610 0.63110810 0.50000000 1.0
Ir Ir34 1 0.13291278 0.50297980 0.50000000 1.0
Ir Ir35 1 0.00198862 0.00092281 0.00000000 1.0
