CeDy(Si2Rh3)2

高熵材料 HEA

MP-ID: mp-3251244 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CeDy(Si2Rh3)2

MP-ID

mp-3251244

Elements

Sites

Density

8.9686

g/cm³

Volume

191.15

Å³

Cell a

6.6097

Cell b

6.6097

Cell c

6.6097

α Angle

130.30

β Angle

114.64

γ Angle

86.35

Space Group

Imm2

Point Group

mm2

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
20.26	4.3842	15.4	(1,-1,0)
24.95	3.5690	8.4	(1,-1,1)
31.18	2.8683	47.8	(0,2,-2)
31.20	2.8669	58.4	(0,1,-2)
31.20	2.8669	58.4	(2,-1,0)
32.18	2.7816	9.0	(2,1,-2)
32.23	2.7778	2.6	(1,-1,-1)
35.92	2.5001	14.5	(1,0,-2)
37.31	2.4101	70.8	(2,2,-2)
37.36	2.4068	63.0	(2,0,-2)
37.36	2.4068	63.0	(0,2,0)
41.14	2.1940	100.0	(1,2,-3)
41.18	2.1921	35.6	(2,-2,0)
41.28	2.1872	6.4	(2,-2,1)
42.82	2.1120	8.8	(2,2,-3)
44.97	2.0159	1.2	(3,0,-2)
45.41	1.9973	11.4	(1,3,-3)
45.45	1.9954	30.2	(3,-1,-1)
45.54	1.9917	20.1	(0,2,-3)
45.54	1.9917	6.7	(2,0,1)
51.19	1.7845	28.4	(2,-2,2)
51.45	1.7761	5.1	(0,1,-3)
54.63	1.6801	15.8	(2,0,-3)
54.86	1.6735	2.0	(1,-3,3)

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Energy Properties

Formation Energy/atom

-1.11499

eV/atom

Energy/atom

-21.34289

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3429

eV/atom

Volume/atom

15.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8614

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

1.1754

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.583%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3959

smaller = more stable mixing

VEC

6.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.224

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcznw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251244

Reference Citation

The crystal structure and related material properties of CeDy(Si2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3251244, 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_CeDy(Si2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60965222
_cell_length_b   6.60965253
_cell_length_c   6.60965266
_cell_angle_alpha   130.29678123
_cell_angle_beta   114.63730582
_cell_angle_gamma   86.35240160
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeDy(Si2Rh3)2
_chemical_formula_sum   'Ce1 Dy1 Si4 Rh6'
_cell_volume   191.14753083
_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  0.75000000  0.03962277  0.28962277  1.0
  Dy  Dy1  1  0.25000000  0.95274193  0.70274193  1.0
  Si  Si2  1  0.07999503  0.27479236  0.19479833  1.0
  Si  Si3  1  0.92372120  0.72861091  0.80488971  1.0
  Si  Si4  1  0.42000497  0.61480330  0.19479833  1.0
  Si  Si5  1  0.57627880  0.38116851  0.80488971  1.0
  Rh  Rh6  1  0.49940573  0.49859008  0.49799582  1.0
  Rh  Rh7  1  0.00059427  0.49859008  0.99918335  1.0
  Rh  Rh8  1  0.28296672  0.00048116  0.28802558  1.0
  Rh  Rh9  1  0.71245558  0.00048116  0.71751444  1.0
  Rh  Rh10  1  0.21703328  0.50505886  0.71751444  1.0
  Rh  Rh11  1  0.78754442  0.50505886  0.28802558  1.0

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