CsHfMg6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016275 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsHfMg6

MP-ID

mp-1016275

Elements

Sites

Density

3.5053

g/cm³

Volume

433.19

Å³

Cell a

5.3465

Cell b

7.2232

Cell c

11.2171

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
14.59	6.0730	78.2	(0,1,1)
15.80	5.6085	3.0	(0,0,2)
16.58	5.3465	1.5	(1,0,0)
22.15	4.0130	46.1	(1,1,1)
22.98	3.8699	45.6	(1,0,2)
24.65	3.6116	22.1	(0,2,0)
26.85	3.3205	12.2	(0,1,3)
29.42	3.0365	6.0	(0,2,2)
31.72	2.8208	32.7	(1,1,3)
31.91	2.8043	23.9	(0,0,4)
33.52	2.6733	30.0	(2,0,0)
33.95	2.6404	100.0	(1,2,2)
36.17	2.4834	11.6	(1,0,4)
36.73	2.4467	16.8	(2,1,1)
38.23	2.3541	7.6	(0,3,1)
40.74	2.2150	10.3	(0,2,4)
41.93	2.1545	11.0	(1,3,1)
42.05	2.1487	10.8	(2,2,0)
42.18	2.1425	9.2	(0,1,5)
43.46	2.0823	6.8	(2,1,3)
44.26	2.0463	2.4	(1,2,4)
44.77	2.0243	2.7	(0,3,3)
45.19	2.0065	3.7	(2,2,2)
45.62	1.9887	3.6	(1,1,5)

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Energy Properties

Formation Energy/atom

0.45312

eV/atom

Energy/atom

-2.12788

eV/atom

Energy above Hull

0.4531

eV/atom

Uncorrected Energy

-2.1279

eV/atom

Volume/atom

27.07

Å³

c/a Ratio

2.0980

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.6236

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.214%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1715

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.930

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfvog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016275

Reference Citation

The crystal structure and related material properties of CsHfMg6 were obtained from the Materials Project database (MP-ID: mp-1016275, 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_CsHfMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34652600
_cell_length_b   7.22320500
_cell_length_c   11.21706100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsHfMg6
_chemical_formula_sum   'Cs2 Hf2 Mg12'
_cell_volume   433.19227703
_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
  Cs  Cs0  1  0.00000000  0.50000000  0.37062200  1.0
  Cs  Cs1  1  0.00000000  0.00000000  0.87062200  1.0
  Hf  Hf2  1  0.50000000  0.50000000  0.14859000  1.0
  Hf  Hf3  1  0.50000000  0.00000000  0.64859000  1.0
  Mg  Mg4  1  0.00000000  0.29215300  0.09661500  1.0
  Mg  Mg5  1  0.00000000  0.70784700  0.09661500  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.82317700  1.0
  Mg  Mg7  1  0.50000000  0.28973800  0.90924600  1.0
  Mg  Mg8  1  0.50000000  0.71026200  0.90924600  1.0
  Mg  Mg9  1  0.50000000  0.50000000  0.64588900  1.0
  Mg  Mg10  1  0.00000000  0.79215300  0.59661500  1.0
  Mg  Mg11  1  0.00000000  0.20784700  0.59661500  1.0
  Mg  Mg12  1  0.00000000  0.00000000  0.32317700  1.0
  Mg  Mg13  1  0.50000000  0.78973800  0.40924600  1.0
  Mg  Mg14  1  0.50000000  0.21026200  0.40924600  1.0
  Mg  Mg15  1  0.50000000  0.00000000  0.14588900  1.0

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