Ca12Si8Pd5Rh3

高熵材料 HEA

MP-ID: mp-3295285 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ca12Si8Pd5Rh3

MP-ID

mp-3295285

Elements

Sites

Density

4.2974

g/cm³

Volume

597.55

Å³

Cell a

5.6995

Cell b

7.8739

Cell c

13.3152

α Angle

89.98

β Angle

89.95

γ Angle

89.81

Space Group

Point Group

Crystal System

Triclinic

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
13.30	6.6576	49.2	(0,0,2)
15.55	5.6995	100.0	(1,0,0)
19.19	4.6242	3.3	(1,1,0)
19.25	4.6096	3.2	(1,-1,0)
20.32	4.3694	16.8	(1,1,1)
20.34	4.3671	16.7	(1,1,-1)
20.38	4.3567	16.8	(1,-1,1)
20.39	4.3553	16.6	(1,-1,-1)
20.50	4.3315	12.9	(1,0,2)
20.52	4.3278	13.0	(1,0,-2)
22.58	3.9370	64.0	(0,2,0)
23.41	3.7994	1.7	(1,1,2)
23.43	3.7964	1.6	(1,1,-2)
23.47	3.7908	1.4	(1,-1,2)
23.48	3.7889	1.5	(1,-1,-2)
23.57	3.7751	1.0	(0,2,-1)
26.30	3.3892	15.7	(0,2,2)
26.30	3.3884	15.1	(0,2,-2)
26.78	3.3288	18.1	(0,0,4)
27.49	3.2443	9.2	(1,2,0)
27.58	3.2343	9.3	(1,-2,0)
27.85	3.2034	12.1	(1,1,3)
27.87	3.2007	11.6	(1,1,-3)
27.90	3.1981	11.0	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.79679

eV/atom

Energy/atom

-13.00609

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.0061

eV/atom

Volume/atom

21.34

Å³

c/a Ratio

2.3362

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

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

Ca · 0.429

Element Family

Alkali-AlkEarth

Solute Fraction

0.571

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2680

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5422

J/mol·K

Ω Parameter

0.2906

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.753%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5420

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.355

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9147

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmrt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295285

Reference Citation

The crystal structure and related material properties of Ca12Si8Pd5Rh3 were obtained from the Materials Project database (MP-ID: mp-3295285, 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_Ca12Si8Pd5Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69951924
_cell_length_b   7.87394046
_cell_length_c   13.31518914
_cell_angle_alpha   89.98491853
_cell_angle_beta   89.95112137
_cell_angle_gamma   89.80982889
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca12Si8Pd5Rh3
_chemical_formula_sum   'Ca12 Si8 Pd5 Rh3'
_cell_volume   597.55120372
_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
  Ca  Ca0  1  0.12623575  0.61410134  0.10351008  1.0
  Ca  Ca1  1  0.12737437  0.88860286  0.89784412  1.0
  Ca  Ca2  1  0.87283754  0.11381137  0.39838829  1.0
  Ca  Ca3  1  0.87232508  0.38653739  0.60096791  1.0
  Ca  Ca4  1  0.86535847  0.38401906  0.89516571  1.0
  Ca  Ca5  1  0.86191245  0.11072405  0.10490592  1.0
  Ca  Ca6  1  0.13820835  0.89042607  0.60380949  1.0
  Ca  Ca7  1  0.13697555  0.61110020  0.39595175  1.0
  Ca  Ca8  1  0.35514694  0.26256427  0.25107493  1.0
  Ca  Ca9  1  0.35267173  0.23687230  0.74713286  1.0
  Ca  Ca10  1  0.64529143  0.76289316  0.25107598  1.0
  Ca  Ca11  1  0.64411434  0.73952050  0.74973130  1.0
  Si  Si12  1  0.83266646  0.41308616  0.25353170  1.0
  Si  Si13  1  0.83205512  0.08862768  0.74552819  1.0
  Si  Si14  1  0.16592777  0.91269354  0.24619129  1.0
  Si  Si15  1  0.16130785  0.58995177  0.75212468  1.0
  Si  Si16  1  0.38208143  0.24276514  0.00368923  1.0
  Si  Si17  1  0.61714265  0.75002517  0.49999164  1.0
  Si  Si18  1  0.60144806  0.75478265  0.00299023  1.0
  Si  Si19  1  0.41052368  0.25022351  0.49950560  1.0
  Pd  Pd20  1  0.62461956  0.47053355  0.08943700  1.0
  Pd  Pd21  1  0.62388696  0.03047346  0.90810337  1.0
  Pd  Pd22  1  0.37269936  0.97027011  0.40839234  1.0
  Pd  Pd23  1  0.37357112  0.53003744  0.59149859  1.0
  Pd  Pd24  1  0.37162215  0.52396808  0.91302248  1.0
  Rh  Rh25  1  0.37229271  0.97092045  0.08722148  1.0
  Rh  Rh26  1  0.63098061  0.02454622  0.58493930  1.0
  Rh  Rh27  1  0.62872148  0.47592350  0.41427455  1.0

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