YbCo2Si3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3250892 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

YbCo2Si3

MP-ID

mp-3250892

Elements

Sites

Density

7.4361

g/cm³

Volume

167.55

Å³

Cell a

5.9197

Cell b

5.9197

Cell c

4.9519

α Angle

90.00

β Angle

90.00

γ Angle

74.92

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
15.50	5.7159	9.3	(1,0,0)
18.89	4.6988	9.0	(1,1,0)
23.77	3.7427	89.1	(1,0,1)
24.73	3.6006	1.4	(1,-1,0)
30.70	2.9121	50.7	(1,-1,1)
31.14	2.8725	25.9	(2,1,0)
31.14	2.8725	25.9	(1,2,0)
31.30	2.8580	10.2	(2,0,0)
31.30	2.8580	10.2	(0,2,0)
36.15	2.4847	83.1	(2,1,1)
36.28	2.4759	11.2	(0,0,2)
36.29	2.4753	100.0	(2,0,1)
38.31	2.3494	32.5	(2,2,0)
38.72	2.3257	54.8	(2,-1,0)
39.67	2.2720	26.0	(1,0,2)
41.21	2.1905	59.0	(1,1,2)
44.40	2.0401	35.2	(1,-1,2)
48.54	1.8754	1.7	(2,1,2)
48.66	1.8714	4.7	(2,0,2)
48.66	1.8714	4.7	(0,2,2)
49.87	1.8285	32.9	(3,1,1)
53.69	1.7071	2.5	(3,2,1)
53.69	1.7071	2.5	(2,3,1)
53.79	1.7043	12.8	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.58546

eV/atom

Energy/atom

-15.47198

eV/atom

Energy above Hull

0.0857

eV/atom

Uncorrected Energy

-15.4720

eV/atom

Volume/atom

13.96

Å³

c/a Ratio

0.8365

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.5823

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.031%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2953

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczai

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250892

Reference Citation

The crystal structure and related material properties of YbCo2Si3 were obtained from the Materials Project database (MP-ID: mp-3250892, 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_YbCo2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91968740
_cell_length_b   5.91968639
_cell_length_c   4.95187952
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   74.92409613
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCo2Si3
_chemical_formula_sum   'Yb2 Co4 Si6'
_cell_volume   167.55475250
_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
  Yb  Yb0  1  0.65496931  0.34503169  0.24999900  1.0
  Yb  Yb1  1  0.34503169  0.65496931  0.75000000  1.0
  Co  Co2  1  0.19849602  0.19849602  0.00000000  1.0
  Co  Co3  1  0.80150398  0.80150398  0.00000000  1.0
  Co  Co4  1  0.19849602  0.19849602  0.50000000  1.0
  Co  Co5  1  0.80150398  0.80150398  0.50000000  1.0
  Si  Si6  1  0.08730237  0.52558673  0.24999900  1.0
  Si  Si7  1  0.47441427  0.91269863  0.24999900  1.0
  Si  Si8  1  0.06808259  0.93191741  0.24999900  1.0
  Si  Si9  1  0.93191741  0.06808259  0.75000000  1.0
  Si  Si10  1  0.52558673  0.08730237  0.75000000  1.0
  Si  Si11  1  0.91269863  0.47441427  0.75000000  1.0

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