Ca2Co12P7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-10923 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Ca2Co12P7

MP-ID

mp-10923

Elements

Sites

Density

6.6274

g/cm³

Volume

251.60

Å³

Cell a

9.0314

Cell b

9.0314

Cell c

3.5619

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.31	7.8214	7.7	(1,0,-1,0)
19.66	4.5157	4.6	(1,1,-2,0)
19.66	4.5157	9.1	(2,-1,-1,0)
30.23	2.9562	4.7	(3,-1,-2,0)
32.00	2.7966	3.4	(2,-1,-1,1)
34.40	2.6071	1.5	(3,0,-3,0)
39.62	2.2748	100.0	(3,-1,-2,1)
39.93	2.2579	4.3	(4,-2,-2,0)
41.63	2.1693	4.8	(4,-1,-3,0)
42.99	2.1038	12.4	(3,0,-3,1)
46.44	1.9554	8.8	(4,0,-4,0)
47.69	1.9070	2.7	(4,-2,-2,1)
49.18	1.8527	25.7	(4,-1,-3,1)
50.89	1.7944	11.7	(5,-2,-3,0)
50.89	1.7944	5.9	(5,-3,-2,0)
51.30	1.7809	21.4	(0,0,0,2)
53.46	1.7141	5.9	(4,0,-4,1)
53.46	1.7141	2.9	(4,-4,0,1)
53.70	1.7068	11.3	(5,-1,-4,0)
53.70	1.7068	5.7	(5,-4,-1,0)
55.46	1.6567	1.6	(2,-1,-1,2)
57.51	1.6025	3.7	(5,-2,-3,1)
60.71	1.5255	1.2	(3,-1,-2,2)
65.13	1.4322	3.6	(5,0,-5,1)

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Energy Properties

Formation Energy/atom

-0.68922

eV/atom

Energy/atom

-6.76163

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.7616

eV/atom

Volume/atom

11.98

Å³

c/a Ratio

0.3944

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9869

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9099

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5651

J/mol·K

Ω Parameter

1.3402

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.742%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3247

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.899

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8282

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.742

Family

Co-based Alloy

Matrix Element

Co · 0.571

Related Tasks

Related computation task IDs (5)

aaadpexg aaadtbdx aaadxbgh aaaeskqq aaafwuqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10923

Reference Citation

The crystal structure and related material properties of Ca2Co12P7 were obtained from the Materials Project database (MP-ID: mp-10923, 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_Ca2Co12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03137956
_cell_length_b   9.03137956
_cell_length_c   3.56186100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Co12P7
_chemical_formula_sum   'Ca2 Co12 P7'
_cell_volume   251.60299255
_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
  Ca  Ca0  1  0.66666700  0.33333300  0.50000000  1.0
  Ca  Ca1  1  0.33333300  0.66666700  0.00000000  1.0
  Co  Co2  1  0.38250100  0.43441700  0.50000000  1.0
  Co  Co3  1  0.05191600  0.61749900  0.50000000  1.0
  Co  Co4  1  0.23490000  0.10309500  0.50000000  1.0
  Co  Co5  1  0.86819500  0.76510000  0.50000000  1.0
  Co  Co6  1  0.89690500  0.13180500  0.50000000  1.0
  Co  Co7  1  0.72819400  0.88055000  0.00000000  1.0
  Co  Co8  1  0.11945000  0.84764400  0.00000000  1.0
  Co  Co9  1  0.15235600  0.27180600  0.00000000  1.0
  Co  Co10  1  0.94183200  0.37636900  0.00000000  1.0
  Co  Co11  1  0.62363100  0.56546300  0.00000000  1.0
  Co  Co12  1  0.43453700  0.05816800  0.00000000  1.0
  Co  Co13  1  0.56558300  0.94808400  0.50000000  1.0
  P  P14  1  0.00000000  0.00000000  0.00000000  1.0
  P  P15  1  0.40457900  0.29202200  0.00000000  1.0
  P  P16  1  0.59871000  0.70840100  0.50000000  1.0
  P  P17  1  0.29159900  0.89030900  0.50000000  1.0
  P  P18  1  0.10969100  0.40129000  0.50000000  1.0
  P  P19  1  0.70797800  0.11255800  0.00000000  1.0
  P  P20  1  0.88744200  0.59542100  0.00000000  1.0

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