Na12Ge3As5Pt8

高熵材料 HEA

MP-ID: mp-3295519 · Space group: P2 (#3)

Materials Project API

Basic Information

Formula

Na12Ge3As5Pt8

MP-ID

mp-3295519

Elements

Sites

Density

6.9332

g/cm³

Volume

581.78

Å³

Cell a

5.7897

Cell b

7.7521

Cell c

12.9622

α Angle

89.78

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
13.66	6.4811	34.1	(0,0,2)
15.30	5.7897	100.0	(1,0,0)
19.13	4.6388	2.3	(1,1,0)
20.32	4.3707	50.9	(1,1,1)
20.35	4.3644	51.1	(1,1,-1)
20.57	4.3178	49.2	(1,0,2)
22.94	3.8760	52.0	(0,2,0)
23.56	3.7762	1.2	(1,1,2)
23.94	3.7174	6.9	(0,2,1)
23.99	3.7097	6.1	(0,2,-1)
26.85	3.3210	1.2	(0,2,-2)
27.53	3.2405	5.4	(0,0,4)
27.70	3.2209	15.6	(1,2,0)
28.19	3.1653	21.7	(1,1,3)
28.26	3.1581	23.3	(1,1,-3)
28.53	3.1281	1.0	(1,2,1)
28.58	3.1235	1.3	(1,2,-1)
30.96	2.8880	2.3	(1,2,2)
31.04	2.8807	3.4	(1,2,-2)
31.64	2.8277	6.8	(1,0,4)
33.03	2.7120	3.9	(2,1,0)
33.70	2.6594	3.2	(1,1,4)
33.76	2.6552	11.3	(2,1,1)
33.78	2.6538	10.8	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.63876

eV/atom

Energy/atom

-20.98967

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9897

eV/atom

Volume/atom

20.78

Å³

c/a Ratio

2.2388

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0168

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.429

Element Family

Alkali-AlkEarth

Solute Fraction

0.571

Interstitial Fraction

0.000

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

0.2934

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.172%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6321

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.324

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9147

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnat

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295519

Reference Citation

The crystal structure and related material properties of Na12Ge3As5Pt8 were obtained from the Materials Project database (MP-ID: mp-3295519, 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

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Raw CIF Data

# generated using pymatgen
data_Na12Ge3As5Pt8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78974036
_cell_length_b   7.75212777
_cell_length_c   12.96221062
_cell_angle_alpha   89.78302192
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na12Ge3As5Pt8
_chemical_formula_sum   'Na12 Ge3 As5 Pt8'
_cell_volume   581.77622691
_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
  Na  Na0  1  0.65167365  0.21987292  0.24960878  1.0
  Na  Na1  1  0.34823072  0.77847735  0.75103790  1.0
  Na  Na2  1  0.34823072  0.72152265  0.24896210  1.0
  Na  Na3  1  0.65167365  0.28012708  0.75039122  1.0
  Na  Na4  1  0.12547969  0.38091838  0.10347921  1.0
  Na  Na5  1  0.87205525  0.61760772  0.89749481  1.0
  Na  Na6  1  0.87368755  0.61608649  0.60309914  1.0
  Na  Na7  1  0.87368755  0.88391351  0.39690086  1.0
  Na  Na8  1  0.12566844  0.38200662  0.39621539  1.0
  Na  Na9  1  0.12566844  0.11799338  0.60378461  1.0
  Na  Na10  1  0.12547969  0.11908162  0.89652079  1.0
  Na  Na11  1  0.87205525  0.88239228  0.10250519  1.0
  Ge  Ge12  1  0.39909379  0.75000000  0.00000000  1.0
  Ge  Ge13  1  0.40801627  0.75000000  0.50000000  1.0
  Ge  Ge14  1  0.58978460  0.25000000  0.50000000  1.0
  As  As15  1  0.16262984  0.07475479  0.24845109  1.0
  As  As16  1  0.83791241  0.91998074  0.74941241  1.0
  As  As17  1  0.83791241  0.58001926  0.25058759  1.0
  As  As18  1  0.16262984  0.42524521  0.75154891  1.0
  As  As19  1  0.61363466  0.25000000  0.00000000  1.0
  Pt  Pt20  1  0.37517647  0.03027718  0.08947397  1.0
  Pt  Pt21  1  0.62415297  0.97052214  0.90553761  1.0
  Pt  Pt22  1  0.62724862  0.97488274  0.59258562  1.0
  Pt  Pt23  1  0.62724862  0.52511726  0.40741438  1.0
  Pt  Pt24  1  0.37081924  0.02479304  0.40667917  1.0
  Pt  Pt25  1  0.37081924  0.47520696  0.59332083  1.0
  Pt  Pt26  1  0.37517647  0.46972282  0.91052603  1.0
  Pt  Pt27  1  0.62415297  0.52947786  0.09446239  1.0

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