Mg14CrBiO16

High-Entropy Materials HEA

MP-ID: mp-1033843 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

Mg14CrBiO16

MP-ID

mp-1033843

Elements

Sites

Density

4.1883

g/cm³

Volume

339.87

Å³

Cell a

8.8184

Cell b

8.7644

Cell c

4.3975

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

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
10.03	8.8184	100.0	(1,0,0)
10.09	8.7644	49.5	(0,1,0)
14.25	6.2164	51.9	(1,1,0)
20.14	4.4092	29.2	(2,0,0)
20.19	4.3975	27.9	(0,0,1)
20.26	4.3822	28.4	(0,2,0)
22.57	3.9388	21.2	(2,1,0)
22.59	3.9353	39.6	(1,0,1)
22.62	3.9305	20.8	(0,1,1)
22.66	3.9243	39.4	(1,2,0)
24.80	3.5900	37.8	(1,1,1)
28.67	3.1136	24.6	(2,0,1)
28.72	3.1082	24.9	(2,2,0)
28.76	3.1041	24.1	(0,2,1)
30.41	2.9395	17.5	(3,0,0)
30.47	2.9340	24.4	(2,1,1)
30.53	2.9280	43.0	(1,2,1)
30.60	2.9215	9.1	(0,3,0)
32.12	2.7869	9.6	(3,1,0)
32.28	2.7732	12.0	(1,3,0)
35.36	2.5382	80.9	(2,2,1)
36.78	2.4438	15.6	(3,0,1)
36.82	2.4411	16.3	(3,2,0)
36.91	2.4354	7.8	(2,3,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.68936

eV/atom

Energy/atom

-6.29989

eV/atom

Energy above Hull

0.2045

eV/atom

Uncorrected Energy

-5.8939

eV/atom

Volume/atom

10.62

Å³

c/a Ratio

0.4987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.5102

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9249

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6892

J/mol·K

Ω Parameter

2.7668

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.234%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0403

smaller = more stable mixing

VEC

3.219

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.435

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgvjf aaacgvob

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1033843

Reference Citation

The crystal structure and related material properties of Mg14CrBiO16 were obtained from the Materials Project database (MP-ID: mp-1033843, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg14CrBiO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81839982
_cell_length_b   8.76435439
_cell_length_c   4.39751080
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrBiO16
_chemical_formula_sum   'Mg14 Cr1 Bi1 O16'
_cell_volume   339.87297292
_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
  Mg  Mg0  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg2  1  0.00000000  0.23429673  0.50000000  1.0
  Mg  Mg3  1  0.00000000  0.76570327  0.50000000  1.0
  Mg  Mg4  1  0.50000000  0.24675434  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.75324566  0.50000000  1.0
  Mg  Mg6  1  0.25468561  0.00000000  0.50000000  1.0
  Mg  Mg7  1  0.26556488  0.50000000  0.50000000  1.0
  Mg  Mg8  1  0.74531439  0.00000000  0.50000000  1.0
  Mg  Mg9  1  0.73443512  0.50000000  0.50000000  1.0
  Mg  Mg10  1  0.25903699  0.24032206  0.00000000  1.0
  Mg  Mg11  1  0.25903699  0.75967794  0.00000000  1.0
  Mg  Mg12  1  0.74096301  0.24032206  0.00000000  1.0
  Mg  Mg13  1  0.74096301  0.75967794  0.00000000  1.0
  Cr  Cr14  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi15  1  0.00000000  0.50000000  0.00000000  1.0
  O  O16  1  0.27015379  0.00000000  0.00000000  1.0
  O  O17  1  0.26868484  0.50000000  0.00000000  1.0
  O  O18  1  0.72984621  0.00000000  0.00000000  1.0
  O  O19  1  0.73131516  0.50000000  0.00000000  1.0
  O  O20  1  0.24921210  0.25145292  0.50000000  1.0
  O  O21  1  0.24921210  0.74854708  0.50000000  1.0
  O  O22  1  0.75078790  0.25145292  0.50000000  1.0
  O  O23  1  0.75078790  0.74854708  0.50000000  1.0
  O  O24  1  0.00000000  0.00000000  0.50000000  1.0
  O  O25  1  0.00000000  0.50000000  0.50000000  1.0
  O  O26  1  0.50000000  0.00000000  0.50000000  1.0
  O  O27  1  0.50000000  0.50000000  0.50000000  1.0
  O  O28  1  0.00000000  0.23291590  0.00000000  1.0
  O  O29  1  0.00000000  0.76708410  0.00000000  1.0
  O  O30  1  0.50000000  0.25117792  0.00000000  1.0
  O  O31  1  0.50000000  0.74882208  0.00000000  1.0

Get direct link