CsHfMg6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016377 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsHfMg6

MP-ID

mp-1016377

Elements

Sites

Density

3.3899

g/cm³

Volume

223.97

Å³

Cell a

6.9642

Cell b

6.9642

Cell c

4.6180

α Angle

90.00

β Angle

90.00

γ Angle

90.20

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
12.71	6.9642	10.9	(1,0,0)
17.98	4.9331	34.4	(1,-1,0)
18.05	4.9157	34.1	(1,1,0)
19.22	4.6180	28.2	(0,0,1)
25.58	3.4821	31.3	(2,0,0)
26.44	3.3713	25.1	(1,-1,1)
26.48	3.3658	25.1	(1,1,1)
32.20	2.7803	100.0	(2,0,1)
34.71	2.5846	2.0	(2,-1,1)
34.78	2.5796	1.8	(2,1,1)
36.43	2.4666	17.0	(2,-2,0)
36.56	2.4579	16.9	(2,2,0)
39.01	2.3090	15.5	(0,0,2)
40.94	2.2046	7.2	(3,-1,0)
41.03	2.1999	7.3	(3,1,0)
41.19	2.1917	1.3	(1,0,2)
41.51	2.1757	9.4	(2,-2,1)
41.63	2.1697	9.2	(2,2,1)
43.26	2.0913	7.4	(1,-1,2)
43.29	2.0899	7.4	(1,1,2)
43.64	2.0741	2.8	(3,0,1)
45.60	1.9895	13.8	(3,-1,1)
45.68	1.9861	13.6	(3,1,1)
46.97	1.9347	1.0	(3,-2,0)

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Energy Properties

Formation Energy/atom

0.37956

eV/atom

Energy/atom

-2.20144

eV/atom

Energy above Hull

0.3796

eV/atom

Uncorrected Energy

-2.2014

eV/atom

Volume/atom

28.00

Å³

c/a Ratio

0.6631

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2381

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001060

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)

aaadefbr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016377

Reference Citation

The crystal structure and related material properties of CsHfMg6 were obtained from the Materials Project database (MP-ID: mp-1016377, 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   6.96419803
_cell_length_b   6.96419803
_cell_length_c   4.61799400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.20203031
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsHfMg6
_chemical_formula_sum   'Cs1 Hf1 Mg6'
_cell_volume   223.97156701
_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
  Cs  Cs0  1  0.87171000  0.12829000  0.50000000  1.0
  Hf  Hf1  1  0.37508500  0.62491500  0.50000000  1.0
  Mg  Mg2  1  0.37151300  0.12065000  0.50000000  1.0
  Mg  Mg3  1  0.87935000  0.62848700  0.50000000  1.0
  Mg  Mg4  1  0.16445000  0.41012500  0.00000000  1.0
  Mg  Mg5  1  0.58987500  0.83555000  0.00000000  1.0
  Mg  Mg6  1  0.58567700  0.41432300  0.00000000  1.0
  Mg  Mg7  1  0.16312300  0.83687700  0.00000000  1.0

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