BaMg6Cr

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016604 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaMg6Cr

MP-ID

mp-1016604

Elements

Sites

Density

2.5859

g/cm³

Volume

430.45

Å³

Cell a

5.1810

Cell b

6.8693

Cell c

12.0945

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

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
14.65	6.0473	11.2	(0,0,2)
14.83	5.9731	59.5	(0,1,1)
17.11	5.1810	9.6	(1,0,0)
22.60	3.9345	35.6	(1,0,2)
22.72	3.9139	40.3	(1,1,1)
25.62	3.4770	9.3	(0,1,3)
25.94	3.4347	12.0	(0,2,0)
29.54	3.0236	14.9	(0,0,4)
29.92	2.9866	28.4	(0,2,2)
30.97	2.8871	26.0	(1,1,3)
31.24	2.8627	4.4	(1,2,0)
34.34	2.6115	49.6	(1,0,4)
34.63	2.5905	34.2	(2,0,0)
34.67	2.5875	100.0	(1,2,2)
37.78	2.3812	2.3	(2,0,2)
37.86	2.3766	11.9	(2,1,1)
39.50	2.2816	9.7	(0,1,5)
39.72	2.2695	8.0	(0,2,4)
40.08	2.2498	6.9	(0,3,1)
43.33	2.0881	2.3	(1,1,5)
43.54	2.0788	5.6	(1,2,4)
43.57	2.0773	4.6	(2,1,3)
43.77	2.0682	5.7	(2,2,0)
43.87	2.0636	4.2	(1,3,1)

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Energy Properties

Formation Energy/atom

0.29456

eV/atom

Energy/atom

-2.37480

eV/atom

Energy above Hull

0.3272

eV/atom

Uncorrected Energy

-2.3748

eV/atom

Volume/atom

26.90

Å³

c/a Ratio

2.3344

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.8819

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.7298

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.699%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1931

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.853

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfvzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016604

Reference Citation

The crystal structure and related material properties of BaMg6Cr were obtained from the Materials Project database (MP-ID: mp-1016604, 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_BaMg6Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18103600
_cell_length_b   6.86931600
_cell_length_c   12.09453900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6Cr
_chemical_formula_sum   'Ba2 Mg12 Cr2'
_cell_volume   430.44674131
_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
  Ba  Ba0  1  0.00000000  0.50000000  0.32868500  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.82868500  1.0
  Mg  Mg2  1  0.00000000  0.26809500  0.08073500  1.0
  Mg  Mg3  1  0.00000000  0.73190500  0.08073500  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.33484000  1.0
  Mg  Mg5  1  0.50000000  0.77688300  0.43280700  1.0
  Mg  Mg6  1  0.50000000  0.22311700  0.43280700  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.16645600  1.0
  Mg  Mg8  1  0.00000000  0.76809500  0.58073500  1.0
  Mg  Mg9  1  0.00000000  0.23190500  0.58073500  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.83484000  1.0
  Mg  Mg11  1  0.50000000  0.27688300  0.93280700  1.0
  Mg  Mg12  1  0.50000000  0.72311700  0.93280700  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.66645600  1.0
  Cr  Cr14  1  0.50000000  0.50000000  0.14293600  1.0
  Cr  Cr15  1  0.50000000  0.00000000  0.64293600  1.0

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