CePr(Co9Si4)2

高熵材料 HEA

MP-ID: mp-3295553 · Space group: I422 (#97)

Materials Project API

Basic Information

Formula

CePr(Co9Si4)2

MP-ID

mp-3295553

Elements

Sites

Density

7.5875

g/cm³

Volume

342.83

Å³

Cell a

7.9481

Cell b

7.9481

Cell c

7.9489

α Angle

122.14

β Angle

122.14

γ Angle

86.32

Space Group

I422

Point Group

422

Crystal System

Tetragonal

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
15.28	5.7975	1.7	(1,1,-1)
22.42	3.9663	6.7	(1,1,-2)
22.42	3.9663	6.7	(1,1,0)
22.42	3.9659	6.8	(0,2,-1)
22.42	3.9659	6.8	(2,0,-1)
23.13	3.8450	31.5	(1,-1,-1)
23.13	3.8449	31.5	(1,-1,1)
27.04	3.2973	8.2	(1,0,-2)
27.04	3.2973	8.2	(0,1,1)
27.04	3.2973	8.2	(0,1,-2)
27.04	3.2973	8.2	(1,0,1)
27.05	3.2968	8.3	(2,-1,-1)
27.05	3.2968	8.3	(1,-2,0)
27.05	3.2968	8.3	(1,-2,1)
27.05	3.2968	8.3	(2,-1,0)
27.84	3.2043	11.4	(2,0,-2)
27.84	3.2043	11.4	(0,2,0)
27.84	3.2043	11.4	(0,2,-2)
27.84	3.2043	11.4	(2,0,0)
30.85	2.8988	100.0	(2,2,-2)
32.94	2.7191	10.6	(0,0,2)
32.95	2.7185	10.5	(2,-2,0)
34.92	2.5693	2.8	(2,1,-3)
34.92	2.5693	2.8	(1,2,-3)

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Energy Properties

Formation Energy/atom

-0.40029

eV/atom

Energy/atom

-13.56639

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.5664

eV/atom

Volume/atom

12.24

Å³

c/a Ratio

1.0001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.0142

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.061300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.643

Element Family

3d-TM

Solute Fraction

0.357

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8800

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3162

J/mol·K

Ω Parameter

0.4243

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.973%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1962

smaller = more stable mixing

VEC

7.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.312

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6348

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfncb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295553

Reference Citation

The crystal structure and related material properties of CePr(Co9Si4)2 were obtained from the Materials Project database (MP-ID: mp-3295553, 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_CePr(Co9Si4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.94809389
_cell_length_b   7.94811458
_cell_length_c   7.94887671
_cell_angle_alpha   122.14082964
_cell_angle_beta   122.14132577
_cell_angle_gamma   86.32444490
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CePr(Co9Si4)2
_chemical_formula_sum   'Ce1 Pr1 Co18 Si8'
_cell_volume   342.83165092
_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
  Ce  Ce0  1  0.74994959  0.75005881  0.00000040  1.0
  Pr  Pr1  1  0.25002920  0.24996400  0.00000063  1.0
  Co  Co2  1  0.69213205  0.44980313  0.50291817  1.0
  Co  Co3  1  0.44967228  0.94668783  0.75732491  1.0
  Co  Co4  1  0.18935563  0.69232049  0.24271570  1.0
  Co  Co5  1  0.55330446  0.05032096  0.24266838  1.0
  Co  Co6  1  0.94680106  0.18917099  0.49699920  1.0
  Co  Co7  1  0.19635738  0.93188169  0.12869426  1.0
  Co  Co8  1  0.80323815  0.06766171  0.87130886  1.0
  Co  Co9  1  0.43233560  0.69676437  0.12869182  1.0
  Co  Co10  1  0.56812108  0.30364188  0.87130650  1.0
  Co  Co11  1  0.69701995  0.56807790  0.26467675  1.0
  Co  Co12  1  0.30336803  0.43232736  0.73531354  1.0
  Co  Co13  1  0.93192460  0.80297515  0.73531303  1.0
  Co  Co14  1  0.31083002  0.55320519  0.50300452  1.0
  Co  Co15  1  0.80767421  0.31064211  0.75728241  1.0
  Co  Co16  1  0.99997561  0.50002508  0.50000067  1.0
  Co  Co17  1  0.50001378  0.99998415  0.49999850  1.0
  Co  Co18  1  0.06767996  0.19664372  0.26469879  1.0
  Co  Co19  1  0.05019170  0.80786690  0.49708107  1.0
  Si  Si20  1  0.29114731  0.79117552  0.83473099  1.0
  Si  Si21  1  0.04359733  0.54351693  0.83471014  1.0
  Si  Si22  1  0.54359667  0.70888287  0.49994235  1.0
  Si  Si23  1  0.79111271  0.95639125  0.50004715  1.0
  Si  Si24  1  0.45629947  0.29103695  0.49987116  1.0
  Si  Si25  1  0.95648847  0.45641772  0.16530278  1.0
  Si  Si26  1  0.70881796  0.20885615  0.16526025  1.0
  Si  Si27  1  0.20896874  0.04369719  0.50013907  1.0

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