Ca10Pd3Pt

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295456 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ca10Pd3Pt

MP-ID

mp-3295456

Elements

Sites

Density

3.6261

g/cm³

Volume

419.07

Å³

Cell a

8.8766

Cell b

8.8801

Cell c

7.6735

α Angle

83.18

β Angle

83.10

γ Angle

44.32

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
10.85	8.1539	25.2	(1,1,0)
11.63	7.6094	9.6	(0,0,1)
14.29	6.1973	6.4	(0,1,0)
14.30	6.1938	21.5	(1,0,0)
14.86	5.9598	5.6	(1,1,1)
16.93	5.2365	4.1	(1,1,-1)
18.00	4.9276	8.9	(1,0,1)
18.03	4.9205	5.7	(0,1,1)
18.89	4.6978	96.4	(0,1,-1)
18.93	4.6886	100.0	(1,0,-1)
21.04	4.2224	6.1	(1,2,0)
21.06	4.2191	1.2	(2,1,0)
21.80	4.0770	54.7	(2,2,0)
23.05	3.8594	44.8	(2,1,1)
23.06	3.8576	44.2	(1,2,1)
23.38	3.8047	8.4	(0,0,2)
23.39	3.8037	1.8	(2,2,1)
24.51	3.6320	31.7	(1,1,2)
25.11	3.5462	6.1	(1,2,-1)
25.15	3.5409	4.5	(2,1,-1)
26.09	3.4150	1.2	(2,2,-1)
26.62	3.3489	16.3	(1,-1,0)
26.87	3.3178	4.1	(1,0,2)
26.91	3.3130	1.6	(0,1,2)

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Energy Properties

Formation Energy/atom

-0.54237

eV/atom

Energy/atom

-14.16752

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.1675

eV/atom

Volume/atom

29.93

Å³

c/a Ratio

0.8645

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0671

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.714

Element Family

Alkali-AlkEarth

Solute Fraction

0.286

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7589

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3098

J/mol·K

Ω Parameter

0.1619

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.935%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5515

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.994

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6908

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmyi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295456

Reference Citation

The crystal structure and related material properties of Ca10Pd3Pt were obtained from the Materials Project database (MP-ID: mp-3295456, 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_Ca10Pd3Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87661986
_cell_length_b   8.88011252
_cell_length_c   7.67350325
_cell_angle_alpha   83.18060910
_cell_angle_beta   83.09995170
_cell_angle_gamma   44.31982350
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca10Pd3Pt
_chemical_formula_sum   'Ca10 Pd3 Pt1'
_cell_volume   419.06821528
_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  0.01203789  0.80624018  0.91770487  1.0
  Ca  Ca1  1  0.19995883  0.98138391  0.58127618  1.0
  Ca  Ca2  1  0.98032228  0.19854819  0.08216424  1.0
  Ca  Ca3  1  0.80021006  0.01779119  0.41621990  1.0
  Ca  Ca4  1  0.36442985  0.20337826  0.82339277  1.0
  Ca  Ca5  1  0.79813318  0.63508227  0.67910044  1.0
  Ca  Ca6  1  0.63712847  0.79972004  0.17870184  1.0
  Ca  Ca7  1  0.20697341  0.36145997  0.31790344  1.0
  Ca  Ca8  1  0.57452674  0.42288452  0.75401494  1.0
  Ca  Ca9  1  0.42616421  0.57278135  0.24758177  1.0
  Pd  Pd10  1  0.17850845  0.60035749  0.58191735  1.0
  Pd  Pd11  1  0.40154729  0.82065154  0.91752735  1.0
  Pd  Pd12  1  0.82003152  0.40150106  0.41811268  1.0
  Pt  Pt13  1  0.60002782  0.17822005  0.08438223  1.0

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