AcNd(Si2Rh3)2

高熵材料 HEA

MP-ID: mp-3250552 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

AcNd(Si2Rh3)2

MP-ID

mp-3250552

Elements

Sites

Density

9.1869

g/cm³

Volume

199.01

Å³

Cell a

6.7091

Cell b

6.7091

Cell c

6.7091

α Angle

130.24

β Angle

115.47

γ Angle

85.64

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
15.30	5.7916	4.8	(1,0,0)
18.03	4.9210	2.1	(1,1,-1)
18.11	4.8972	4.6	(1,0,-1)
20.03	4.4341	6.6	(0,0,1)
20.03	4.4340	6.6	(1,-1,0)
24.86	3.5816	2.5	(1,-1,1)
27.07	3.2941	3.7	(1,1,-2)
29.96	2.9827	1.4	(2,1,-1)
30.88	2.8958	43.7	(2,0,0)
30.93	2.8909	76.3	(2,-1,0)
30.93	2.8909	25.4	(1,-2,1)
31.54	2.8365	11.6	(2,1,-2)
31.70	2.8228	3.7	(1,-1,-1)
35.37	2.5375	9.3	(1,0,-2)
35.37	2.5375	3.1	(1,-2,0)
36.52	2.4605	56.4	(2,2,-2)
36.70	2.4486	100.0	(2,0,-2)
40.57	2.2236	83.5	(1,2,-3)
40.70	2.2170	15.9	(0,0,2)
40.70	2.2170	15.9	(2,-2,0)
41.04	2.1991	2.0	(1,-1,2)
41.04	2.1991	2.0	(2,-2,1)
41.99	2.1515	6.5	(2,2,-3)
44.17	2.0502	1.8	(1,2,0)

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Energy Properties

Formation Energy/atom

-1.08544

eV/atom

Energy/atom

-24.24943

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2494

eV/atom

Volume/atom

16.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

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

1.1727

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.936%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4124

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.173

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyng

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250552

Reference Citation

The crystal structure and related material properties of AcNd(Si2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3250552, 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_AcNd(Si2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70912018
_cell_length_b   6.70911957
_cell_length_c   6.70912090
_cell_angle_alpha   130.23649666
_cell_angle_beta   115.46962331
_cell_angle_gamma   85.64265719
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcNd(Si2Rh3)2
_chemical_formula_sum   'Ac1 Nd1 Si4 Rh6'
_cell_volume   199.00964353
_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
  Ac  Ac0  1  0.75000000  0.03453508  0.28453508  1.0
  Nd  Nd1  1  0.25000000  0.95597253  0.70597253  1.0
  Si  Si2  1  0.57378582  0.37438262  0.80059680  1.0
  Si  Si3  1  0.41825945  0.61709539  0.19883694  1.0
  Si  Si4  1  0.08174055  0.28057749  0.19883694  1.0
  Si  Si5  1  0.92621418  0.72681098  0.80059680  1.0
  Rh  Rh6  1  0.21979787  0.50534815  0.71982454  1.0
  Rh  Rh7  1  0.71447639  0.00002668  0.71982454  1.0
  Rh  Rh8  1  0.78552361  0.50534815  0.28555029  1.0
  Rh  Rh9  1  0.28020213  0.00002668  0.28555029  1.0
  Rh  Rh10  1  0.50032788  0.49993812  0.50026700  1.0
  Rh  Rh11  1  0.99967212  0.49993812  0.99961025  1.0

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