BeB2Mo5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203348 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

BeB2Mo5

MP-ID

mp-3203348

Elements

Sites

Density

8.7499

g/cm³

Volume

193.70

Å³

Cell a

6.8944

Cell b

6.8944

Cell c

6.8944

α Angle

128.80

β Angle

128.80

γ Angle

75.32

Space Group

I4/mcm

Point Group

4/mmm

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
16.24	5.4578	1.4	(1,1,-1)
26.73	3.3347	9.1	(0,2,-1)
26.73	3.3347	27.4	(2,0,-1)
30.00	2.9787	5.2	(1,-1,-1)
30.00	2.9787	5.2	(1,-1,1)
32.82	2.7289	26.3	(2,2,-2)
34.30	2.6146	33.2	(2,0,0)
34.66	2.5883	100.0	(2,-1,0)
39.34	2.2903	9.9	(1,3,-2)
39.34	2.2903	29.8	(3,1,-2)
42.03	2.1496	55.6	(0,3,-1)
42.03	2.1496	92.6	(2,1,0)
42.94	2.1063	18.9	(2,-2,0)
45.06	2.0121	62.9	(3,1,-1)
46.20	1.9650	3.6	(3,-1,-1)
48.31	1.8839	59.9	(2,-2,1)
50.14	1.8193	18.0	(3,3,-3)
51.30	1.7808	2.3	(3,-1,0)
54.33	1.6886	4.0	(4,1,-2)
59.64	1.5503	2.1	(3,1,0)
64.90	1.4368	2.0	(1,-3,-1)
64.90	1.4368	2.0	(1,-3,3)
65.12	1.4324	4.4	(2,-3,-1)
65.12	1.4324	11.0	(1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.35731

eV/atom

Energy/atom

-19.03114

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0311

eV/atom

Volume/atom

12.11

Å³

c/a Ratio

1.0000

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.625

Element Family

4d-TM

Solute Fraction

0.375

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.5495

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.141%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1907

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.307

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.765

Family

Interstitial Alloy

Matrix Element

Mo · 0.625

Related Tasks

Related computation task IDs (1)

aaahagrs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203348

Reference Citation

The crystal structure and related material properties of BeB2Mo5 were obtained from the Materials Project database (MP-ID: mp-3203348, 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_BeB2Mo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89438596
_cell_length_b   6.89438634
_cell_length_c   6.89438588
_cell_angle_alpha   128.80472470
_cell_angle_beta   128.80473059
_cell_angle_gamma   75.32498235
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeB2Mo5
_chemical_formula_sum   'Be2 B4 Mo10'
_cell_volume   193.70046468
_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
  Be  Be0  1  0.75000000  0.75000000  0.00000000  1.0
  Be  Be1  1  0.25000000  0.25000000  0.00000000  1.0
  B  B2  1  0.38122840  0.88122840  0.26245879  1.0
  B  B3  1  0.88122840  0.61877160  0.50000000  1.0
  B  B4  1  0.61877160  0.11877160  0.73754121  1.0
  B  B5  1  0.11877160  0.38122840  0.50000000  1.0
  Mo  Mo6  1  0.00000000  0.00000000  0.00000000  1.0
  Mo  Mo7  1  0.81016158  0.97629934  0.50000000  1.0
  Mo  Mo8  1  0.31016158  0.81016158  0.83386224  1.0
  Mo  Mo9  1  0.18983842  0.02370066  0.50000000  1.0
  Mo  Mo10  1  0.52370066  0.68983842  0.50000000  1.0
  Mo  Mo11  1  0.02370066  0.52370066  0.83386224  1.0
  Mo  Mo12  1  0.68983842  0.18983842  0.16613776  1.0
  Mo  Mo13  1  0.97629934  0.47629934  0.16613776  1.0
  Mo  Mo14  1  0.50000000  0.50000000  0.00000000  1.0
  Mo  Mo15  1  0.47629934  0.31016158  0.50000000  1.0

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