LaRe3Si2Os

高熵材料 HEA

MP-ID: mp-3251172 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaRe3Si2Os

MP-ID

mp-3251172

Elements

Sites

Density

13.0555

g/cm³

Volume

120.06

Å³

Cell a

7.4039

Cell b

7.4039

Cell c

4.0959

α Angle

90.00

β Angle

90.00

γ Angle

147.68

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
12.45	7.1113	78.3	(1,-1,0)
22.46	3.9590	3.2	(1,0,0)
25.04	3.5556	3.8	(2,-2,0)
25.09	3.5493	1.6	(1,-1,1)
28.70	3.1106	2.0	(2,-1,0)
31.43	2.8466	1.3	(1,0,1)
33.37	2.6851	6.9	(2,-2,1)
36.26	2.4772	100.0	(2,-1,1)
37.96	2.3704	8.8	(3,-3,0)
38.45	2.3412	2.0	(3,-2,0)
43.93	2.0610	21.0	(1,1,0)
44.23	2.0480	20.6	(0,0,2)
44.58	2.0326	36.7	(3,-2,1)
45.84	1.9795	6.7	(2,0,0)
46.12	1.9680	6.5	(1,-1,2)
50.05	1.8224	1.4	(3,-4,0)
50.05	1.8224	1.4	(4,-3,0)
51.23	1.7831	1.1	(3,-1,0)
51.40	1.7778	5.0	(4,-4,0)
51.50	1.7746	1.1	(2,-2,2)
55.16	1.6650	13.1	(4,-3,1)
56.27	1.6349	3.1	(3,-1,1)
59.43	1.5553	4.9	(4,-2,0)
59.67	1.5497	4.8	(3,-3,2)

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Energy Properties

Formation Energy/atom

-0.54647

eV/atom

Energy/atom

-37.33353

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.3335

eV/atom

Volume/atom

17.15

Å³

c/a Ratio

0.5532

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Re · 0.429

Element Family

5d-TM

Solute Fraction

0.571

Interstitial Fraction

0.286

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

1.6058

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.442%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3149

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.238

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczlc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251172

Reference Citation

The crystal structure and related material properties of LaRe3Si2Os were obtained from the Materials Project database (MP-ID: mp-3251172, 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_LaRe3Si2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.40390794
_cell_length_b   7.40390808
_cell_length_c   4.09590026
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   147.67532839
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRe3Si2Os
_chemical_formula_sum   'La1 Re3 Si2 Os1'
_cell_volume   120.05902170
_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  0.99845376  0.00154624  0.00000000  1.0
  Re  Re1  1  0.69687140  0.30312860  0.00000000  1.0
  Re  Re2  1  0.30283838  0.69716162  0.00000000  1.0
  Re  Re3  1  0.18954847  0.81045053  0.50000000  1.0
  Si  Si4  1  0.59013339  0.40986661  0.50000000  1.0
  Si  Si5  1  0.40831670  0.59168330  0.50000000  1.0
  Os  Os6  1  0.81383590  0.18616310  0.50000000  1.0

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