PaCoSi3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3251134 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

PaCoSi3

MP-ID

mp-3251134

Elements

Sites

Density

7.7321

g/cm³

Volume

160.74

Å³

Cell a

10.6706

Cell b

10.6706

Cell c

3.9122

α Angle

90.00

β Angle

90.00

γ Angle

158.85

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
8.43	10.4893	48.4	(1,-1,0)
16.91	5.2447	31.0	(2,-2,0)
22.73	3.9122	13.6	(0,0,1)
23.10	3.8505	5.1	(1,0,0)
24.28	3.6655	12.3	(1,-1,1)
25.48	3.4964	14.4	(3,-3,0)
26.07	3.4174	17.5	(1,-2,0)
26.07	3.4174	17.5	(2,-1,0)
28.46	3.1358	4.8	(2,-2,1)
31.24	2.8632	16.0	(3,-2,0)
32.63	2.7442	16.1	(1,0,1)
34.19	2.6223	4.0	(4,-4,0)
34.40	2.6070	39.5	(3,-3,1)
34.86	2.5737	100.0	(2,-1,1)
37.80	2.3802	6.6	(4,-3,0)
38.98	2.3105	6.9	(3,-2,1)
41.45	2.1783	9.5	(4,-4,1)
43.12	2.0979	1.8	(5,-5,0)
44.56	2.0334	11.3	(4,-3,1)
45.27	2.0031	26.3	(5,-4,0)
46.36	1.9585	17.0	(1,1,0)
46.42	1.9561	17.0	(0,0,2)
47.21	1.9252	1.8	(2,0,0)
47.27	1.9229	1.8	(1,-1,2)

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Energy Properties

Formation Energy/atom

-0.56728

eV/atom

Energy/atom

-23.84959

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.8496

eV/atom

Volume/atom

16.07

Å³

c/a Ratio

0.3666

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.8155

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.747%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1582

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczjq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251134

Reference Citation

The crystal structure and related material properties of PaCoSi3 were obtained from the Materials Project database (MP-ID: mp-3251134, 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_PaCoSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.67060215
_cell_length_b   10.67060265
_cell_length_c   3.91216152
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   158.84781544
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaCoSi3
_chemical_formula_sum   'Pa2 Co2 Si6'
_cell_volume   160.73742686
_cell_formula_units_Z   2
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
  Pa  Pa0  1  0.66697251  0.33302749  0.50000000  1.0
  Pa  Pa1  1  0.33302749  0.66697251  0.50000000  1.0
  Co  Co2  1  0.88700882  0.11299118  0.00000000  1.0
  Co  Co3  1  0.11299118  0.88700882  0.00000000  1.0
  Si  Si4  1  0.94374881  0.05625119  0.50000000  1.0
  Si  Si5  1  0.05625119  0.94374881  0.50000000  1.0
  Si  Si6  1  0.78082905  0.21917095  0.00000000  1.0
  Si  Si7  1  0.21917095  0.78082905  0.00000000  1.0
  Si  Si8  1  0.55608149  0.44391851  0.00000000  1.0
  Si  Si9  1  0.44391851  0.55608149  0.00000000  1.0

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