LaPr2GeI3

高熵材料 HEA

MP-ID: mp-3296158 · Space group: I4_122 (#98)

Materials Project API

Basic Information

Formula

LaPr2GeI3

MP-ID

mp-3296158

Elements

Sites

Density

5.7546

g/cm³

Volume

1,008.89

Å³

Cell a

10.9435

Cell b

10.9435

Cell c

10.9435

α Angle

109.33

β Angle

109.33

γ Angle

109.75

Space Group

I4_122

Point Group

422

Crystal System

Tetragonal

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
9.88	8.9509	6.8	(0,0,1)
9.91	8.9275	9.2	(1,0,0)
17.17	5.1633	4.5	(1,0,1)
17.22	5.1498	3.0	(1,1,0)
26.35	3.3818	10.7	(1,0,2)
26.38	3.3781	2.9	(2,0,1)
26.38	3.3781	8.6	(3,-1,0)
26.43	3.3718	12.8	(2,1,0)
28.20	3.1646	100.0	(2,-2,2)
28.35	3.1481	48.6	(2,2,-2)
33.23	2.6962	1.7	(1,1,2)
33.23	2.6962	5.1	(4,-2,-1)
33.27	2.6930	1.8	(1,2,1)
33.27	2.6930	12.8	(2,1,1)
36.18	2.4825	1.4	(2,-2,3)
36.19	2.4820	1.1	(1,0,3)
40.30	2.2377	35.9	(0,0,4)
40.41	2.2319	70.4	(4,0,0)
48.80	1.8662	1.3	(2,-1,4)
48.85	1.8645	1.6	(4,-1,2)
50.01	1.8239	8.9	(2,2,2)
50.01	1.8239	26.8	(6,-2,-2)
53.18	1.7224	3.9	(3,-2,4)
53.19	1.7219	2.2	(1,1,4)

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Energy Properties

Formation Energy/atom

-1.47174

eV/atom

Energy/atom

-26.62899

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.6290

eV/atom

Volume/atom

36.03

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0069

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

2.7787

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.661%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7142

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.265

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnzi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296158

Reference Citation

The crystal structure and related material properties of LaPr2GeI3 were obtained from the Materials Project database (MP-ID: mp-3296158, 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_LaPr2GeI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.94352677
_cell_length_b   10.94352669
_cell_length_c   10.94352569
_cell_angle_alpha   109.33044792
_cell_angle_beta   109.33045069
_cell_angle_gamma   109.75312216
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPr2GeI3
_chemical_formula_sum   'La4 Pr8 Ge4 I12'
_cell_volume   1008.88609844
_cell_formula_units_Z   4
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  0.48591144  0.23591144  0.47182188  1.0
  La  La1  1  0.01408856  0.48591144  0.75000000  1.0
  La  La2  1  0.26408856  0.01408856  0.02817812  1.0
  La  La3  1  0.23591144  0.26408856  0.75000000  1.0
  Pr  Pr4  1  0.46795577  0.48577097  0.23498179  1.0
  Pr  Pr5  1  0.75078918  0.23297498  0.26501821  1.0
  Pr  Pr6  1  0.74921082  0.01422903  0.48218580  1.0
  Pr  Pr7  1  0.23297498  0.46795577  0.48218580  1.0
  Pr  Pr8  1  0.26702502  0.74921082  0.23498179  1.0
  Pr  Pr9  1  0.03204423  0.26702502  0.01781420  1.0
  Pr  Pr10  1  0.01422903  0.03204423  0.26501821  1.0
  Pr  Pr11  1  0.48577097  0.75078918  0.01781420  1.0
  Ge  Ge12  1  0.24999399  0.25000601  0.25000000  1.0
  Ge  Ge13  1  0.50000601  0.99999399  0.25000000  1.0
  Ge  Ge14  1  0.99999399  0.24999399  0.49998898  1.0
  Ge  Ge15  1  0.25000601  0.50000601  0.00001102  1.0
  I  I16  1  0.25438568  0.75845234  0.74204456  1.0
  I  I17  1  0.51640578  0.51234112  0.75795544  1.0
  I  I18  1  0.98359422  0.74154766  0.99593333  1.0
  I  I19  1  0.74154766  0.24561432  0.75795544  1.0
  I  I20  1  0.98765888  0.98359422  0.74204456  1.0
  I  I21  1  0.24561432  0.98765888  0.50406667  1.0
  I  I22  1  0.75845234  0.51640578  0.50406667  1.0
  I  I23  1  0.51234112  0.25438568  0.99593333  1.0
  I  I24  1  0.75724899  0.74275101  0.25000000  1.0
  I  I25  1  0.74275101  0.99275101  0.98550202  1.0
  I  I26  1  0.99275101  0.50724899  0.25000000  1.0
  I  I27  1  0.50724899  0.75724899  0.51449798  1.0

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