BaMnSi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672226 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

BaMnSi2

MP-ID

mp-672226

Elements

Sites

Density

4.1312

g/cm³

Volume

399.43

Å³

Cell a

4.4179

Cell b

6.8300

Cell c

13.2375

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
18.67	4.7531	10.4	(0,1,2)
21.20	4.1907	2.2	(1,0,1)
24.93	3.5719	100.0	(1,1,1)
26.09	3.4150	52.1	(0,2,0)
26.94	3.3094	31.0	(0,0,4)
26.96	3.3067	2.4	(0,2,1)
27.56	3.2360	1.7	(1,1,2)
28.59	3.1220	62.6	(1,0,3)
29.43	3.0349	6.2	(0,2,2)
30.00	2.9782	31.8	(0,1,4)
31.51	2.8394	17.0	(1,1,3)
33.16	2.7019	1.2	(1,2,0)
33.17	2.7007	3.8	(0,2,3)
33.86	2.6473	19.3	(1,2,1)
37.86	2.3765	44.1	(0,2,4)
39.09	2.3042	21.1	(1,2,3)
40.85	2.2090	27.9	(2,0,0)
40.90	2.2062	3.7	(0,0,6)
41.92	2.1550	21.5	(1,1,5)
41.97	2.1529	1.9	(0,3,2)
45.27	2.0032	2.7	(2,1,2)
45.33	2.0005	17.5	(1,3,1)
46.95	1.9353	3.5	(1,3,2)
48.12	1.8910	5.0	(1,2,5)

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Energy Properties

Formation Energy/atom

-0.11380

eV/atom

Energy/atom

-5.59670

eV/atom

Energy above Hull

0.2964

eV/atom

Uncorrected Energy

-5.6322

eV/atom

Volume/atom

24.96

Å³

c/a Ratio

2.9963

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0049

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.7277

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.607%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4124

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.271

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Related Tasks

Related computation task IDs (2)

aaacbtae aaacypjj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672226

Reference Citation

The crystal structure and related material properties of BaMnSi2 were obtained from the Materials Project database (MP-ID: mp-672226, 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_BaMnSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41793700
_cell_length_b   6.82999600
_cell_length_c   13.23746600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnSi2
_chemical_formula_sum   'Ba4 Mn4 Si8'
_cell_volume   399.43381242
_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
  Ba  Ba0  1  0.75000000  0.76693400  0.09767800  1.0
  Ba  Ba1  1  0.25000000  0.73306600  0.59767800  1.0
  Ba  Ba2  1  0.25000000  0.23306600  0.90232200  1.0
  Ba  Ba3  1  0.75000000  0.26693400  0.40232200  1.0
  Mn  Mn4  1  0.25000000  0.77841200  0.34865800  1.0
  Mn  Mn5  1  0.75000000  0.22158800  0.65134200  1.0
  Mn  Mn6  1  0.25000000  0.27841200  0.15134200  1.0
  Mn  Mn7  1  0.75000000  0.72158800  0.84865800  1.0
  Si  Si8  1  0.25000000  0.02751100  0.24901700  1.0
  Si  Si9  1  0.75000000  0.77460000  0.37051400  1.0
  Si  Si10  1  0.25000000  0.22540000  0.62948600  1.0
  Si  Si11  1  0.75000000  0.47248900  0.74901700  1.0
  Si  Si12  1  0.25000000  0.72540000  0.87051400  1.0
  Si  Si13  1  0.25000000  0.52751100  0.25098300  1.0
  Si  Si14  1  0.75000000  0.97248900  0.75098300  1.0
  Si  Si15  1  0.75000000  0.27460000  0.12948600  1.0

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