Ac3La(Si3Rh)2

高熵材料 HEA

MP-ID: mp-3293924 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Ac3La(Si3Rh)2

MP-ID

mp-3293924

Elements

Sites

Density

7.2111

g/cm³

Volume

275.00

Å³

Cell a

8.3978

Cell b

8.3978

Cell c

4.5027

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
12.17	7.2727	11.2	(1,0,-1,0)
19.72	4.5027	8.3	(0,0,0,1)
24.48	3.6364	34.7	(2,0,-2,0)
29.08	3.0709	7.1	(2,-1,-1,1)
31.63	2.8290	100.0	(2,0,-2,1)
32.57	2.7488	1.7	(2,1,-3,0)
40.05	2.2514	12.5	(0,0,0,2)
42.01	2.1507	1.2	(1,0,-1,2)
42.34	2.1345	2.6	(3,0,-3,1)
43.09	2.0995	30.5	(4,-2,-2,0)
47.50	1.9142	12.5	(2,0,-2,2)
47.80	1.9028	5.9	(4,-2,-2,1)
50.18	1.8182	1.8	(4,-4,0,0)
50.18	1.8182	3.6	(4,0,-4,0)
52.54	1.7417	1.4	(3,-1,-2,2)
54.42	1.6859	7.3	(4,-4,0,1)
54.42	1.6859	14.6	(4,0,-4,1)
60.28	1.5354	22.7	(4,-2,-2,2)
62.00	1.4968	1.7	(5,-1,-4,1)
66.05	1.4145	4.8	(4,0,-4,2)
67.51	1.3874	11.5	(2,0,-2,3)
68.24	1.3744	2.2	(6,-2,-4,0)
68.24	1.3744	2.2	(4,2,-6,0)
71.81	1.3145	12.9	(6,-2,-4,1)

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Energy Properties

Formation Energy/atom

-0.92683

eV/atom

Energy/atom

-28.97452

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.9745

eV/atom

Volume/atom

22.92

Å³

c/a Ratio

0.5362

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

1.5911

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.193%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4428

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.314

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkrk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293924

Reference Citation

The crystal structure and related material properties of Ac3La(Si3Rh)2 were obtained from the Materials Project database (MP-ID: mp-3293924, 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_Ac3La(Si3Rh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39780813
_cell_length_b   8.39780774
_cell_length_c   4.50269473
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000547
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3La(Si3Rh)2
_chemical_formula_sum   'Ac3 La1 Si6 Rh2'
_cell_volume   275.00145236
_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  0.00000000  0.50000000  0.50000000  1.0
  Ac  Ac1  1  0.50000000  0.50000000  0.50000000  1.0
  Ac  Ac2  1  0.50000000  0.00000000  0.50000000  1.0
  La  La3  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si4  1  0.16517989  0.33036079  0.00000000  1.0
  Si  Si5  1  0.66963921  0.83482011  0.00000000  1.0
  Si  Si6  1  0.33036079  0.16517989  0.00000000  1.0
  Si  Si7  1  0.16517989  0.83482011  0.00000000  1.0
  Si  Si8  1  0.83482011  0.66963921  0.00000000  1.0
  Si  Si9  1  0.83482011  0.16517989  0.00000000  1.0
  Rh  Rh10  1  0.33333300  0.66666700  0.00000000  1.0
  Rh  Rh11  1  0.66666700  0.33333300  0.00000000  1.0

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