Ho3Co2P6Ir7
高熵材料 HEAMP-ID: mp-3295040 · Space group: Pmm2 (#25)
Basic Information
Formula
Ho3Co2P6Ir7
MP-ID
mp-3295040
Elements
4
Sites
36
Density
13.2691
g/cm³
Volume
536.62
ų
Cell a
3.8801
Å
Cell b
11.0718
Å
Cell c
12.4912
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 7.08 | 12.4912 | 5.7 | (0,0,1) |
| 10.68 | 8.2855 | 8.2 | (0,1,1) |
| 14.18 | 6.2456 | 2.2 | (0,0,2) |
| 21.45 | 4.1428 | 3.1 | (0,2,2) |
| 24.02 | 3.7055 | 1.2 | (1,0,1) |
| 25.16 | 3.5393 | 2.3 | (0,3,1) |
| 25.35 | 3.5139 | 2.1 | (1,1,1) |
| 27.05 | 3.2959 | 2.7 | (1,0,2) |
| 28.08 | 3.1773 | 24.0 | (0,3,2) |
| 28.58 | 3.1228 | 6.6 | (0,0,4) |
| 29.00 | 3.0793 | 5.3 | (1,2,1) |
| 31.52 | 2.8386 | 11.1 | (1,0,3) |
| 31.59 | 2.8320 | 5.6 | (1,2,2) |
| 32.42 | 2.7618 | 1.8 | (0,3,3) |
| 32.56 | 2.7497 | 1.6 | (1,1,3) |
| 33.15 | 2.7024 | 2.7 | (0,4,1) |
| 33.51 | 2.6741 | 2.5 | (1,3,0) |
| 34.29 | 2.6149 | 5.0 | (1,3,1) |
| 35.47 | 2.5306 | 2.7 | (0,4,2) |
| 35.95 | 2.4982 | 1.2 | (0,0,5) |
| 36.55 | 2.4583 | 100.0 | (1,3,2) |
| 36.95 | 2.4328 | 50.2 | (1,0,4) |
| 37.74 | 2.3839 | 5.4 | (0,3,4) |
| 37.86 | 2.3761 | 6.7 | (1,1,4) |
Energy Properties
Formation Energy/atom
-0.99081
eV/atom
Energy/atom
-31.30416
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.3042
eV/atom
Volume/atom
14.91
ų
c/a Ratio
3.2193
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.5342
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.006590
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.389
Element Family
5d-TM
Solute Fraction
0.611
Interstitial Fraction
0.333
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
1.9605
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.535%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3578
smaller = more stable mixing
VEC
8.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
8.965
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295040
Reference Citation
The crystal structure and related material properties of Ho3Co2P6Ir7 were obtained from the Materials Project database (MP-ID: mp-3295040, 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_Ho3Co2P6Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88012408
_cell_length_b 11.07176571
_cell_length_c 12.49115671
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Co2P6Ir7
_chemical_formula_sum 'Ho6 Co4 P12 Ir14'
_cell_volume 536.61790351
_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
Ho Ho0 1 0.00000000 0.50000000 0.52481264 1.0
Ho Ho1 1 0.50000000 0.00000000 0.47495681 1.0
Ho Ho2 1 0.50000000 0.82659299 0.19870115 1.0
Ho Ho3 1 0.50000000 0.17340701 0.19870115 1.0
Ho Ho4 1 0.00000000 0.68034185 0.79965377 1.0
Ho Ho5 1 0.00000000 0.31965815 0.79965377 1.0
Co Co6 1 0.00000000 0.50000000 0.00297134 1.0
Co Co7 1 0.50000000 0.00000000 0.00342026 1.0
Co Co8 1 0.00000000 0.16288742 0.00389158 1.0
Co Co9 1 0.00000000 0.83711258 0.00389158 1.0
P P10 1 0.50000000 0.31599361 0.61998617 1.0
P P11 1 0.50000000 0.68400639 0.61998617 1.0
P P12 1 0.00000000 0.18394568 0.37981741 1.0
P P13 1 0.00000000 0.81605432 0.37981741 1.0
P P14 1 0.50000000 0.50000000 0.88354738 1.0
P P15 1 0.00000000 0.00000000 0.10884104 1.0
P P16 1 0.50000000 0.84544204 0.90028822 1.0
P P17 1 0.50000000 0.15455796 0.90028822 1.0
P P18 1 0.00000000 0.66663357 0.10175618 1.0
P P19 1 0.00000000 0.33336643 0.10175618 1.0
P P20 1 0.50000000 0.50000000 0.35406427 1.0
P P21 1 0.00000000 0.00000000 0.64744032 1.0
Ir Ir22 1 0.50000000 0.29644589 0.42851809 1.0
Ir Ir23 1 0.50000000 0.70355411 0.42851809 1.0
Ir Ir24 1 0.00000000 0.20115710 0.57129960 1.0
Ir Ir25 1 0.00000000 0.79884290 0.57129960 1.0
Ir Ir26 1 0.50000000 0.87027017 0.71800104 1.0
Ir Ir27 1 0.50000000 0.12972983 0.71800104 1.0
Ir Ir28 1 0.00000000 0.63138435 0.28195577 1.0
Ir Ir29 1 0.00000000 0.36861565 0.28195577 1.0
Ir Ir30 1 0.50000000 0.33402511 0.99420095 1.0
Ir Ir31 1 0.50000000 0.66597489 0.99420095 1.0
Ir Ir32 1 0.50000000 0.50000000 0.16921568 1.0
Ir Ir33 1 0.00000000 0.00000000 0.83540004 1.0
Ir Ir34 1 0.50000000 0.50000000 0.70312409 1.0
Ir Ir35 1 0.00000000 0.00000000 0.29606926 1.0
