Mg5Co11(P3Ru2)4

高熵材料 HEA

MP-ID: mp-3293648 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Mg5Co11(P3Ru2)4

MP-ID

mp-3293648

Elements

Sites

Density

7.1508

g/cm³

Volume

452.83

Å³

Cell a

11.9709

Cell b

11.9808

Cell c

3.6293

α Angle

90.00

β Angle

90.00

γ Angle

119.54

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
8.48	10.4231	15.2	(0,1,-1,0)
8.49	10.4144	33.0	(1,0,-1,0)
8.55	10.3475	19.8	(1,-1,0,0)
14.69	6.0292	18.8	(1,1,-2,0)
14.79	5.9902	29.7	(1,-2,1,0)
14.80	5.9853	28.8	(2,-1,-1,0)
17.01	5.2115	7.4	(0,2,-2,0)
17.03	5.2072	11.3	(2,0,-2,0)
17.14	5.1737	11.9	(2,-2,0,0)
22.53	3.9464	8.2	(1,2,-3,0)
22.54	3.9450	6.4	(2,1,-3,0)
22.64	3.9282	7.6	(1,-3,2,0)
22.66	3.9245	6.8	(3,-1,-2,0)
22.71	3.9159	6.1	(2,-3,1,0)
22.72	3.9137	11.7	(3,-2,-1,0)
25.83	3.4492	1.9	(3,-3,0,0)
26.00	3.4274	3.9	(0,1,-1,1)
26.00	3.4271	9.1	(1,0,-1,1)
26.02	3.4247	5.2	(1,-1,0,1)
28.71	3.1094	10.4	(1,1,-2,1)
28.76	3.1040	4.0	(1,-2,1,1)
28.77	3.1033	4.2	(2,-1,-1,1)
29.63	3.0146	7.7	(2,2,-4,0)
29.83	2.9951	8.4	(2,-4,2,0)

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Energy Properties

Formation Energy/atom

-0.61102

eV/atom

Energy/atom

-13.88448

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.8845

eV/atom

Volume/atom

12.58

Å³

c/a Ratio

0.3032

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0083

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.1149

J/mol·K

Ω Parameter

1.0179

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.702%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3014

smaller = more stable mixing

VEC

6.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.780

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9644

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkgu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293648

Reference Citation

The crystal structure and related material properties of Mg5Co11(P3Ru2)4 were obtained from the Materials Project database (MP-ID: mp-3293648, 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_Mg5Co11(P3Ru2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.97091164
_cell_length_b   11.98081807
_cell_length_c   3.62924551
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.54384427
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Co11(P3Ru2)4
_chemical_formula_sum   'Mg5 Co11 P12 Ru8'
_cell_volume   452.83358550
_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  0.66527347  0.33174631  0.00000000  1.0
  Mg  Mg1  1  0.33102335  0.66459088  0.00000000  1.0
  Mg  Mg2  1  0.82430217  0.82211128  0.50000000  1.0
  Mg  Mg3  1  0.17699793  0.00134491  0.50000000  1.0
  Mg  Mg4  1  0.99807483  0.17561442  0.50000000  1.0
  Co  Co5  1  0.13112792  0.48243037  0.50000000  1.0
  Co  Co6  1  0.80789223  0.17227423  0.00000000  1.0
  Co  Co7  1  0.82887611  0.63203909  0.00000000  1.0
  Co  Co8  1  0.36256613  0.19351546  0.00000000  1.0
  Co  Co9  1  0.17383240  0.80524387  0.00000000  1.0
  Co  Co10  1  0.63635945  0.82691747  0.00000000  1.0
  Co  Co11  1  0.19161671  0.37263354  0.00000000  1.0
  Co  Co12  1  0.27347082  0.28085504  0.50000000  1.0
  Co  Co13  1  0.72371024  0.00000926  0.50000000  1.0
  Co  Co14  1  0.00136609  0.72003023  0.50000000  1.0
  Co  Co15  1  0.00139575  0.99922247  0.00000000  1.0
  P  P16  1  0.68280051  0.15902989  0.50000000  1.0
  P  P17  1  0.84362302  0.52272696  0.50000000  1.0
  P  P18  1  0.47305621  0.31966480  0.50000000  1.0
  P  P19  1  0.15932252  0.67747565  0.50000000  1.0
  P  P20  1  0.52481061  0.84348431  0.50000000  1.0
  P  P21  1  0.31193363  0.47973792  0.50000000  1.0
  P  P22  1  0.17215748  0.17687361  0.00000000  1.0
  P  P23  1  0.82626890  0.99902475  0.00000000  1.0
  P  P24  1  0.00080740  0.82361704  0.00000000  1.0
  P  P25  1  0.64105456  0.64044003  0.00000000  1.0
  P  P26  1  0.35803098  0.00016282  0.00000000  1.0
  P  P27  1  0.00239781  0.35820579  0.00000000  1.0
  Ru  Ru28  1  0.87292642  0.34943116  0.50000000  1.0
  Ru  Ru29  1  0.65040445  0.51814282  0.50000000  1.0
  Ru  Ru30  1  0.48152631  0.13382958  0.50000000  1.0
  Ru  Ru31  1  0.34917437  0.86740718  0.50000000  1.0
  Ru  Ru32  1  0.51492494  0.65013483  0.50000000  1.0
  Ru  Ru33  1  0.44117446  0.44413730  0.00000000  1.0
  Ru  Ru34  1  0.55732113  0.00041399  0.00000000  1.0
  Ru  Ru35  1  0.00840065  0.55548271  0.00000000  1.0

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