Basic Information
Formula
Ca4P7Ir8
MP-ID
mp-31233
Elements
3
Sites
38
Density
9.8925
g/cm³
Volume
642.85
ų
Cell a
3.9575
Å
Cell b
12.5589
Å
Cell c
13.0925
Å
α Angle
81.08
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/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 |
|---|---|---|---|
| 6.83 | 12.9341 | 12.7 | (0,0,1) |
| 7.12 | 12.4070 | 3.9 | (0,1,0) |
| 9.08 | 9.7399 | 1.0 | (0,1,1) |
| 10.62 | 8.3314 | 6.3 | (0,1,-1) |
| 13.69 | 6.4671 | 32.5 | (0,0,2) |
| 14.28 | 6.2035 | 41.4 | (0,2,0) |
| 14.85 | 5.9657 | 8.9 | (0,2,1) |
| 16.41 | 5.4017 | 6.6 | (0,1,-2) |
| 16.78 | 5.2831 | 20.3 | (0,2,-1) |
| 18.22 | 4.8699 | 10.5 | (0,2,2) |
| 20.60 | 4.3114 | 4.4 | (0,0,3) |
| 20.74 | 4.2837 | 100.0 | (0,1,3) |
| 21.33 | 4.1657 | 28.0 | (0,2,-2) |
| 21.49 | 4.1357 | 50.5 | (0,3,0) |
| 21.52 | 4.1293 | 24.5 | (0,3,1) |
| 22.86 | 3.8898 | 6.3 | (0,1,-3) |
| 23.23 | 3.8295 | 8.3 | (0,2,3) |
| 23.51 | 3.7843 | 2.8 | (1,0,1) |
| 23.60 | 3.7704 | 7.3 | (1,1,0) |
| 24.28 | 3.6664 | 16.3 | (1,1,1) |
| 24.91 | 3.5747 | 6.4 | (1,1,-1) |
| 26.95 | 3.3081 | 15.9 | (0,2,-3) |
| 27.04 | 3.2979 | 1.3 | (1,2,1) |
| 27.34 | 3.2621 | 22.6 | (0,3,-2) |
Energy Properties
Formation Energy/atom
-0.99868
eV/atom
Energy/atom
-27.84303
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.8430
eV/atom
Volume/atom
16.92
ų
c/a Ratio
3.3083
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.421
Element Family
5d-TM
Solute Fraction
0.579
Interstitial Fraction
0.368
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0601
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8138
J/mol·K
Ω Parameter
0.4315
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.953%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4873
smaller = more stable mixing
VEC
6.053
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.738
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9650
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31233
Reference Citation
The crystal structure and related material properties of Ca4P7Ir8 were obtained from the Materials Project database (MP-ID: mp-31233, 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_Ca4P7Ir8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95751855
_cell_length_b 12.55886787
_cell_length_c 13.09246942
_cell_angle_alpha 81.07919522
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4P7Ir8
_chemical_formula_sum 'Ca8 P14 Ir16'
_cell_volume 642.84992436
_cell_formula_units_Z 2
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
Ca Ca0 1 0.75000000 0.78578487 0.56563108 1.0
Ca Ca1 1 0.25000000 0.21421513 0.43436892 1.0
Ca Ca2 1 0.75000000 0.48553804 0.70874136 1.0
Ca Ca3 1 0.25000000 0.51446196 0.29125864 1.0
Ca Ca4 1 0.75000000 0.71649989 0.89426427 1.0
Ca Ca5 1 0.25000000 0.10340966 0.79234799 1.0
Ca Ca6 1 0.75000000 0.89659034 0.20765201 1.0
Ca Ca7 1 0.25000000 0.28350011 0.10573573 1.0
P P8 1 0.25000000 0.90910506 0.41225749 1.0
P P9 1 0.75000000 0.47142342 0.12814214 1.0
P P10 1 0.25000000 0.52857658 0.87185786 1.0
P P11 1 0.75000000 0.09089494 0.58774251 1.0
P P12 1 0.25000000 0.74137477 0.07965565 1.0
P P13 1 0.75000000 0.25862523 0.92034435 1.0
P P14 1 0.75000000 0.15497987 0.28093729 1.0
P P15 1 0.25000000 0.84502013 0.71906271 1.0
P P16 1 0.25000000 0.05619237 0.09897867 1.0
P P17 1 0.75000000 0.94380763 0.90102133 1.0
P P18 1 0.25000000 0.30978928 0.68794340 1.0
P P19 1 0.75000000 0.69021072 0.31205660 1.0
P P20 1 0.25000000 0.61028921 0.56204703 1.0
P P21 1 0.75000000 0.38971079 0.43795297 1.0
Ir Ir22 1 0.25000000 0.98580500 0.57500730 1.0
Ir Ir23 1 0.75000000 0.01419500 0.42499270 1.0
Ir Ir24 1 0.25000000 0.66315869 0.72690805 1.0
Ir Ir25 1 0.75000000 0.33684131 0.27309195 1.0
Ir Ir26 1 0.25000000 0.55395757 0.04850521 1.0
Ir Ir27 1 0.75000000 0.44604243 0.95149479 1.0
Ir Ir28 1 0.25000000 0.06143599 0.27354849 1.0
Ir Ir29 1 0.75000000 0.93856401 0.72645151 1.0
Ir Ir30 1 0.25000000 0.42317296 0.52765704 1.0
Ir Ir31 1 0.75000000 0.57682704 0.47234296 1.0
Ir Ir32 1 0.25000000 0.91680800 0.99878831 1.0
Ir Ir33 1 0.75000000 0.08319200 0.00121169 1.0
Ir Ir34 1 0.25000000 0.72903878 0.39565989 1.0
Ir Ir35 1 0.75000000 0.27096122 0.60434011 1.0
Ir Ir36 1 0.25000000 0.33895097 0.85785999 1.0
Ir Ir37 1 0.75000000 0.66104903 0.14214001 1.0
