La4ErOs2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296613 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

La4ErOs2

MP-ID

mp-3296613

Elements

Sites

Density

9.0137

g/cm³

Volume

406.52

Å³

Cell a

6.8127

Cell b

7.2177

Cell c

8.9605

α Angle

93.72

β Angle

112.34

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

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
10.70	8.2673	34.2	(0,0,1)
14.06	6.2990	23.7	(1,0,0)
18.47	4.8049	2.1	(1,1,-1)
18.47	4.8049	2.1	(1,-1,0)
18.97	4.6792	100.0	(1,1,0)
21.50	4.1337	14.8	(0,0,2)
23.58	3.7738	20.6	(1,-1,1)
24.75	3.5969	1.8	(1,1,1)
27.71	3.2190	5.8	(0,2,1)
28.22	3.1622	30.4	(1,2,-1)
28.34	3.1495	3.8	(2,0,0)
28.89	3.0901	6.1	(1,2,0)
28.89	3.0901	6.1	(1,-2,-1)
29.00	3.0791	70.8	(2,1,-1)
30.04	2.9750	96.8	(1,0,2)
30.68	2.9143	49.4	(2,-1,0)
31.30	2.8576	27.6	(2,1,0)
31.30	2.8576	27.6	(2,-1,-2)
31.58	2.8335	34.4	(1,2,-2)
31.80	2.8144	32.9	(0,2,-2)
31.81	2.8129	35.6	(1,-1,2)
32.49	2.7558	23.1	(0,0,3)
33.31	2.6902	72.9	(1,1,2)
33.37	2.6851	28.6	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.25622

eV/atom

Energy/atom

-37.23837

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.2384

eV/atom

Volume/atom

29.04

Å³

c/a Ratio

1.3153

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0152

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.9915

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.964%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4866

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.095

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

La-rich Multi-Component

Matrix Element

La · 0.571

Related Tasks

Related computation task IDs (1)

aaahfoqv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296613

Reference Citation

The crystal structure and related material properties of La4ErOs2 were obtained from the Materials Project database (MP-ID: mp-3296613, 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_La4ErOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81271633
_cell_length_b   7.21773374
_cell_length_c   8.96045311
_cell_angle_alpha   93.72207154
_cell_angle_beta   112.34325771
_cell_angle_gamma   89.99999559
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4ErOs2
_chemical_formula_sum   'La8 Er2 Os4'
_cell_volume   406.52229718
_cell_formula_units_Z   2
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  0.79242598  0.59514615  0.81971244  1.0
  La  La1  1  0.97271354  0.90485385  0.18028756  1.0
  La  La2  1  0.20757402  0.40485385  0.18028756  1.0
  La  La3  1  0.02728646  0.09514615  0.81971244  1.0
  La  La4  1  0.21285060  0.68051338  0.57698763  1.0
  La  La5  1  0.63586396  0.81948662  0.42301237  1.0
  La  La6  1  0.78714940  0.31948662  0.42301237  1.0
  La  La7  1  0.36413604  0.18051338  0.57698763  1.0
  Er  Er8  1  0.44011809  0.75000000  1.00000000  1.0
  Er  Er9  1  0.55988191  0.25000000  0.00000000  1.0
  Os  Os10  1  0.61126087  0.93359343  0.78899409  1.0
  Os  Os11  1  0.82226478  0.56640657  0.21100591  1.0
  Os  Os12  1  0.38873913  0.06640657  0.21100591  1.0
  Os  Os13  1  0.17773522  0.43359343  0.78899409  1.0

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