Mg5Co19P12

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3294389 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Mg5Co19P12

MP-ID

mp-3294389

Elements

Sites

Density

6.3758

g/cm³

Volume

420.08

Å³

Cell a

11.7007

Cell b

11.7007

Cell c

3.5431

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
8.73	10.1331	6.4	(1,0,-1,0)
15.14	5.8503	26.2	(2,-1,-1,0)
17.50	5.0665	1.6	(2,0,-2,0)
23.22	3.8299	21.0	(3,-1,-2,0)
26.65	3.3445	5.8	(1,0,-1,1)
30.56	2.9252	3.5	(4,-2,-2,0)
34.48	2.6008	7.5	(3,-1,-2,1)
38.73	2.3247	2.0	(5,-2,-3,0)
39.97	2.2557	100.0	(4,-2,-2,1)
40.81	2.2112	6.6	(5,-1,-4,0)
40.99	2.2018	22.5	(4,-1,-3,1)
44.72	2.0266	4.6	(5,0,-5,0)
46.57	1.9501	3.2	(3,3,-6,0)
46.57	1.9501	1.6	(6,-3,-3,0)
47.48	1.9150	2.9	(6,-2,-4,0)
48.53	1.8759	18.4	(5,-1,-4,1)
50.12	1.8200	13.3	(6,-1,-5,0)
51.59	1.7715	26.1	(0,0,0,2)
51.98	1.7592	31.9	(5,0,-5,1)
53.65	1.7084	2.3	(6,-3,-3,1)
54.09	1.6955	1.7	(2,-1,-1,2)
54.32	1.6889	6.3	(0,6,-6,0)
54.32	1.6889	12.7	(6,0,-6,0)
54.47	1.6847	1.0	(6,-2,-4,1)

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Energy Properties

Formation Energy/atom

-0.55441

eV/atom

Energy/atom

-11.11890

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.1189

eV/atom

Volume/atom

11.67

Å³

c/a Ratio

0.3028

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0182

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.528

Element Family

3d-TM

Solute Fraction

0.472

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9777

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1284

J/mol·K

Ω Parameter

0.7169

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.539%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2767

smaller = more stable mixing

VEC

6.694

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.232

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8899

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfljh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294389

Reference Citation

The crystal structure and related material properties of Mg5Co19P12 were obtained from the Materials Project database (MP-ID: mp-3294389, 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_Mg5Co19P12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.70066965
_cell_length_b   11.70067001
_cell_length_c   3.54308315
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999898
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Co19P12
_chemical_formula_sum   'Mg5 Co19 P12'
_cell_volume   420.08137775
_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
  Mg  Mg0  1  0.33333300  0.66666700  0.50000000  1.0
  Mg  Mg1  1  0.66666700  0.33333300  0.50000000  1.0
  Mg  Mg2  1  0.18013024  0.00000000  0.00000000  1.0
  Mg  Mg3  1  0.00000000  0.18013024  0.00000000  1.0
  Mg  Mg4  1  0.81986976  0.81986976  0.00000000  1.0
  Co  Co5  1  0.19678056  0.37555915  0.50000000  1.0
  Co  Co6  1  0.62444085  0.82122241  0.50000000  1.0
  Co  Co7  1  0.17877759  0.80321944  0.50000000  1.0
  Co  Co8  1  0.82122241  0.62444085  0.50000000  1.0
  Co  Co9  1  0.80321944  0.17877759  0.50000000  1.0
  Co  Co10  1  0.37555915  0.19678056  0.50000000  1.0
  Co  Co11  1  0.55073572  0.00000000  0.50000000  1.0
  Co  Co12  1  1.00000000  0.55073572  0.50000000  1.0
  Co  Co13  1  0.44926428  0.44926428  0.50000000  1.0
  Co  Co14  1  0.12800655  0.48299306  0.00000000  1.0
  Co  Co15  1  0.51700694  0.64501349  0.00000000  1.0
  Co  Co16  1  0.35498651  0.87199345  0.00000000  1.0
  Co  Co17  1  0.64501349  0.51700694  0.00000000  1.0
  Co  Co18  1  0.87199345  0.35498651  0.00000000  1.0
  Co  Co19  1  0.48299306  0.12800655  0.00000000  1.0
  Co  Co20  1  0.71550736  0.00000000  0.00000000  1.0
  Co  Co21  1  0.00000000  0.71550736  0.00000000  1.0
  Co  Co22  1  0.28449264  0.28449264  0.00000000  1.0
  Co  Co23  1  0.00000000  0.00000000  0.50000000  1.0
  P  P24  1  0.36334811  0.00000000  0.50000000  1.0
  P  P25  1  0.00000000  0.36334811  0.50000000  1.0
  P  P26  1  0.63665189  0.63665189  0.50000000  1.0
  P  P27  1  0.31719919  0.48408374  0.00000000  1.0
  P  P28  1  0.51591626  0.83311645  0.00000000  1.0
  P  P29  1  0.16688355  0.68280081  0.00000000  1.0
  P  P30  1  0.83311645  0.51591626  0.00000000  1.0
  P  P31  1  0.68280081  0.16688355  0.00000000  1.0
  P  P32  1  0.48408374  0.31719919  0.00000000  1.0
  P  P33  1  0.82160295  0.00000000  0.50000000  1.0
  P  P34  1  0.00000000  0.82160295  0.50000000  1.0
  P  P35  1  0.17839705  0.17839705  0.50000000  1.0

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