Basic Information
Formula
Co3P4O15
MP-ID
mp-849725
Elements
3
Sites
88
Density
3.0084
g/cm³
Volume
1,193.76
ų
Cell a
6.3242
Å
Cell b
10.5816
Å
Cell c
17.8385
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pna2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
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 |
|---|---|---|---|
| 9.72 | 9.1009 | 1.1 | (0,1,1) |
| 9.92 | 8.9192 | 100.0 | (0,0,2) |
| 12.98 | 6.8197 | 1.8 | (0,1,2) |
| 16.33 | 5.4286 | 83.9 | (1,1,0) |
| 16.76 | 5.2908 | 16.5 | (0,2,0) |
| 17.07 | 5.1934 | 1.2 | (1,1,1) |
| 17.19 | 5.1590 | 84.5 | (1,0,2) |
| 19.14 | 4.6372 | 10.7 | (1,1,2) |
| 19.51 | 4.5504 | 41.4 | (0,2,2) |
| 24.09 | 3.6937 | 5.9 | (1,2,2) |
| 24.42 | 3.6446 | 23.2 | (1,0,4) |
| 25.75 | 3.4602 | 5.8 | (0,3,1) |
| 25.86 | 3.4459 | 11.2 | (1,1,4) |
| 26.13 | 3.4099 | 50.9 | (0,2,4) |
| 26.36 | 3.3807 | 6.8 | (0,1,5) |
| 27.19 | 3.2800 | 3.1 | (0,3,2) |
| 28.22 | 3.1621 | 22.2 | (2,0,0) |
| 28.99 | 3.0805 | 22.9 | (1,3,0) |
| 29.44 | 3.0336 | 1.2 | (0,3,3) |
| 29.77 | 3.0014 | 3.9 | (1,2,4) |
| 29.91 | 2.9870 | 1.3 | (2,1,1) |
| 29.97 | 2.9815 | 4.5 | (1,1,5) |
| 29.98 | 2.9804 | 3.5 | (2,0,2) |
| 30.71 | 2.9117 | 1.2 | (1,3,2) |
Energy Properties
Formation Energy/atom
-1.93965
eV/atom
Energy/atom
-7.27063
eV/atom
Energy above Hull
0.1915
eV/atom
Uncorrected Energy
-6.5789
eV/atom
Volume/atom
13.57
ų
c/a Ratio
2.8207
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9469
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.003310
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.682
Element Family
Metalloid-Nonmetal
Solute Fraction
0.318
Interstitial Fraction
0.182
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8428
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0069
J/mol·K
Ω Parameter
2.1948
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.141%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6499
smaller = more stable mixing
VEC
4.864
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.073
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7671
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-849725
Reference Citation
The crystal structure and related material properties of Co3P4O15 were obtained from the Materials Project database (MP-ID: mp-849725, 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_Co3P4O15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32422800
_cell_length_b 10.58157000
_cell_length_c 17.83846900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3P4O15
_chemical_formula_sum 'Co12 P16 O60'
_cell_volume 1193.75500628
_cell_formula_units_Z 4
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
Co Co0 1 0.08735800 0.50304100 0.12907800 1.0
Co Co1 1 0.10767300 0.99405500 0.16152300 1.0
Co Co2 1 0.81617900 0.25649400 0.23903600 1.0
Co Co3 1 0.31617900 0.75649400 0.26096400 1.0
Co Co4 1 0.60767300 0.49405500 0.33847700 1.0
Co Co5 1 0.58735800 0.00304100 0.37092200 1.0
Co Co6 1 0.08735800 0.99695900 0.62907800 1.0
Co Co7 1 0.10767300 0.50594500 0.66152300 1.0
Co Co8 1 0.81617900 0.24350600 0.73903600 1.0
Co Co9 1 0.31617900 0.74350600 0.76096400 1.0
Co Co10 1 0.60767300 0.00594500 0.83847700 1.0
Co Co11 1 0.58735800 0.49695900 0.87092200 1.0
P P12 1 0.14391300 0.77078500 0.05022100 1.0
P P13 1 0.96266100 0.23379300 0.07257200 1.0
P P14 1 0.58851500 0.52087300 0.18174500 1.0
P P15 1 0.60218200 0.99654600 0.20978200 1.0
P P16 1 0.10218200 0.49654600 0.29021800 1.0
P P17 1 0.08851500 0.02087300 0.31825500 1.0
P P18 1 0.46266100 0.73379300 0.42742800 1.0
P P19 1 0.64391300 0.27078500 0.44977900 1.0
P P20 1 0.14391300 0.72921500 0.55022100 1.0
P P21 1 0.96266100 0.26620700 0.57257200 1.0
P P22 1 0.58851500 0.97912700 0.68174500 1.0
P P23 1 0.60218200 0.50345400 0.70978200 1.0
P P24 1 0.10218200 0.00345400 0.79021800 1.0
P P25 1 0.08851500 0.47912700 0.81825500 1.0
P P26 1 0.46266100 0.76620700 0.92742800 1.0
P P27 1 0.64391300 0.22921500 0.94977900 1.0
O O28 1 0.97123600 0.84245700 0.00943000 1.0
O O29 1 0.36660200 0.79645500 0.00831500 1.0
O O30 1 0.10424700 0.62814600 0.04747100 1.0
O O31 1 0.08223800 0.35819000 0.06303700 1.0
O O32 1 0.10385600 0.11882800 0.08850000 1.0
O O33 1 0.78549100 0.24234800 0.13186900 1.0
O O34 1 0.39459300 0.49856800 0.13259000 1.0
O O35 1 0.18276200 0.81800500 0.13068500 1.0
O O36 1 0.78915600 0.54110400 0.13524800 1.0
O O37 1 0.41486200 0.01889300 0.15923100 1.0
O O38 1 0.79864700 0.96589300 0.16417000 1.0
O O39 1 0.62094100 0.40436900 0.23691400 1.0
O O40 1 0.55446100 0.62967700 0.24061900 1.0
O O41 1 0.05200400 0.39018800 0.22986800 1.0
O O42 1 0.13287800 0.61632900 0.23674100 1.0
O O43 1 0.63287800 0.11632900 0.26325900 1.0
O O44 1 0.55200400 0.89018800 0.27013200 1.0
O O45 1 0.05446100 0.12967700 0.25938100 1.0
O O46 1 0.12094100 0.90436900 0.26308600 1.0
O O47 1 0.29864700 0.46589300 0.33583000 1.0
O O48 1 0.91486200 0.51889300 0.34076900 1.0
O O49 1 0.28915600 0.04110400 0.36475200 1.0
O O50 1 0.68276200 0.31800500 0.36931500 1.0
O O51 1 0.89459300 0.99856800 0.36741000 1.0
O O52 1 0.28549100 0.74234800 0.36813100 1.0
O O53 1 0.60385600 0.61882800 0.41150000 1.0
O O54 1 0.58223800 0.85819000 0.43696300 1.0
O O55 1 0.60424700 0.12814600 0.45252900 1.0
O O56 1 0.86660200 0.29645500 0.49168500 1.0
O O57 1 0.47123600 0.34245700 0.49057000 1.0
O O58 1 0.97123600 0.65754300 0.50943000 1.0
O O59 1 0.36660200 0.70354500 0.50831500 1.0
O O60 1 0.10424700 0.87185400 0.54747100 1.0
O O61 1 0.08223800 0.14181000 0.56303700 1.0
O O62 1 0.10385600 0.38117200 0.58850000 1.0
O O63 1 0.78549100 0.25765200 0.63186900 1.0
O O64 1 0.39459300 0.00143200 0.63259000 1.0
O O65 1 0.18276200 0.68199500 0.63068500 1.0
O O66 1 0.78915600 0.95889600 0.63524800 1.0
O O67 1 0.41486200 0.48110700 0.65923100 1.0
O O68 1 0.79864700 0.53410700 0.66417000 1.0
O O69 1 0.62094100 0.09563100 0.73691400 1.0
O O70 1 0.55446100 0.87032300 0.74061900 1.0
O O71 1 0.05200400 0.10981200 0.72986800 1.0
O O72 1 0.13287800 0.88367100 0.73674100 1.0
O O73 1 0.63287800 0.38367100 0.76325900 1.0
O O74 1 0.55200400 0.60981200 0.77013200 1.0
O O75 1 0.05446100 0.37032300 0.75938100 1.0
O O76 1 0.12094100 0.59563100 0.76308600 1.0
O O77 1 0.29864700 0.03410700 0.83583000 1.0
O O78 1 0.91486200 0.98110700 0.84076900 1.0
O O79 1 0.28915600 0.45889600 0.86475200 1.0
O O80 1 0.68276200 0.18199500 0.86931500 1.0
O O81 1 0.89459300 0.50143200 0.86741000 1.0
O O82 1 0.28549100 0.75765200 0.86813100 1.0
O O83 1 0.60385600 0.88117200 0.91150000 1.0
O O84 1 0.58223800 0.64181000 0.93696300 1.0
O O85 1 0.60424700 0.37185400 0.95252900 1.0
O O86 1 0.86660200 0.20354500 0.99168500 1.0
O O87 1 0.47123600 0.15754300 0.99057000 1.0
