La8Pr12Si15Au

高熵材料 HEA

MP-ID: mp-3295506 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La8Pr12Si15Au

MP-ID

mp-3295506

Elements

Sites

Density

5.7276

g/cm³

Volume

991.64

Å³

Cell a

8.0002

Cell b

7.9909

Cell c

15.5118

α Angle

89.91

β Angle

89.75

γ Angle

89.93

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
5.70	15.5117	25.5	(0,0,1)
11.06	8.0001	6.4	(1,0,0)
11.07	7.9909	6.4	(0,1,0)
11.41	7.7558	6.5	(0,0,2)
12.45	7.1080	8.6	(0,1,1)
12.47	7.0994	16.2	(0,1,-1)
12.47	7.0974	2.9	(1,0,-1)
15.66	5.6571	2.2	(1,1,0)
15.68	5.6502	7.0	(1,-1,0)
15.88	5.5809	8.0	(1,0,2)
15.91	5.5696	8.7	(0,1,2)
15.94	5.5613	4.4	(0,1,-2)
15.95	5.5563	3.6	(1,0,-2)
16.66	5.3218	2.6	(1,1,1)
16.69	5.3125	3.4	(1,-1,1)
16.70	5.3075	3.1	(1,1,-1)
16.71	5.3055	2.5	(1,-1,-1)
17.15	5.1706	3.0	(0,0,3)
19.38	4.5796	9.6	(1,1,2)
19.42	4.5713	2.5	(1,-1,2)
19.46	4.5624	4.1	(1,-1,-2)
19.46	4.5614	1.5	(1,1,-2)
20.41	4.3513	3.4	(1,0,3)
20.44	4.3440	4.0	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.76046

eV/atom

Energy/atom

-22.23260

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2326

eV/atom

Volume/atom

27.55

Å³

c/a Ratio

1.9389

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.5771

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.417

Element Family

Metalloid-Nonmetal

Solute Fraction

0.583

Interstitial Fraction

0.417

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1648

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6839

J/mol·K

Ω Parameter

0.9078

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.439%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4215

smaller = more stable mixing

VEC

3.639

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.017

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8402

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295506

Reference Citation

The crystal structure and related material properties of La8Pr12Si15Au were obtained from the Materials Project database (MP-ID: mp-3295506, 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_La8Pr12Si15Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.00017867
_cell_length_b   7.99087697
_cell_length_c   15.51184323
_cell_angle_alpha   89.91406400
_cell_angle_beta   89.74688919
_cell_angle_gamma   89.93031598
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La8Pr12Si15Au
_chemical_formula_sum   'La8 Pr12 Si15 Au1'
_cell_volume   991.63647752
_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
  La  La0  1  0.37174435  0.01400241  0.44922487  1.0
  La  La1  1  0.48650344  0.86967446  0.69869934  1.0
  La  La2  1  0.51166275  0.12565046  0.20000694  1.0
  La  La3  1  0.87468165  0.48700884  0.30041464  1.0
  La  La4  1  0.12518773  0.51379393  0.80058084  1.0
  La  La5  1  0.63081245  0.98665457  0.95115853  1.0
  La  La6  1  0.00502783  0.37655886  0.55110220  1.0
  La  La7  1  0.98765176  0.62792585  0.05065279  1.0
  Pr  Pr8  1  0.30626987  0.30796584  0.00022899  1.0
  Pr  Pr9  1  0.19305873  0.80962621  0.24963968  1.0
  Pr  Pr10  1  0.80331123  0.18426233  0.75181547  1.0
  Pr  Pr11  1  0.69377884  0.69254851  0.49860244  1.0
  Pr  Pr12  1  0.13303452  0.98125487  0.87603520  1.0
  Pr  Pr13  1  0.51968440  0.63125272  0.12412779  1.0
  Pr  Pr14  1  0.48289993  0.37248887  0.62550089  1.0
  Pr  Pr15  1  0.62959711  0.52043018  0.87658623  1.0
  Pr  Pr16  1  0.36999191  0.48378514  0.37440611  1.0
  Pr  Pr17  1  0.86805962  0.01936499  0.37350146  1.0
  Pr  Pr18  1  0.98179145  0.12986533  0.12602810  1.0
  Pr  Pr19  1  0.01552569  0.86772859  0.62355261  1.0
  Si  Si20  1  0.33191984  0.69659175  0.95335249  1.0
  Si  Si21  1  0.66377320  0.30380048  0.45157622  1.0
  Si  Si22  1  0.69952461  0.33271897  0.04821392  1.0
  Si  Si23  1  0.30371372  0.66917637  0.54549336  1.0
  Si  Si24  1  0.80591741  0.83018926  0.20320406  1.0
  Si  Si25  1  0.16949107  0.19647718  0.29778423  1.0
  Si  Si26  1  0.83401258  0.80260611  0.79734091  1.0
  Si  Si27  1  0.28854237  0.92317967  0.05974191  1.0
  Si  Si28  1  0.57852636  0.78573939  0.30905112  1.0
  Si  Si29  1  0.43092132  0.21289132  0.81444770  1.0
  Si  Si30  1  0.78773129  0.57623706  0.69078802  1.0
  Si  Si31  1  0.21460998  0.42219671  0.19128577  1.0
  Si  Si32  1  0.70638449  0.07820421  0.55843875  1.0
  Si  Si33  1  0.92207997  0.28927600  0.94056688  1.0
  Si  Si34  1  0.07770782  0.71356090  0.43979361  1.0
  Au  Au35  1  0.19487071  0.16530966  0.69705689  1.0

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