CsMg6Fe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022348 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg6Fe

MP-ID

mp-1022348

Elements

Sites

Density

2.5499

g/cm³

Volume

435.77

Å³

Cell a

5.0352

Cell b

6.9607

Cell c

12.4333

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
14.25	6.2166	5.4	(0,0,2)
14.58	6.0737	58.9	(0,1,1)
17.61	5.0352	7.6	(1,0,0)
22.73	3.9128	44.6	(1,0,2)
22.94	3.8764	45.5	(1,1,1)
25.01	3.5610	13.5	(0,1,3)
25.59	3.4804	14.0	(0,2,0)
28.72	3.1083	18.2	(0,0,4)
29.41	3.0368	24.9	(0,2,2)
30.75	2.9074	21.7	(1,1,3)
31.24	2.8630	3.5	(1,2,0)
33.89	2.6450	41.0	(1,0,4)
34.49	2.6005	100.0	(1,2,2)
35.66	2.5176	31.9	(2,0,0)
38.44	2.3417	12.6	(0,1,5)
38.58	2.3335	1.0	(2,0,2)
38.72	2.3257	10.5	(2,1,1)
38.85	2.3183	12.5	(0,2,4)
39.51	2.2809	7.1	(0,3,1)
42.58	2.1233	1.6	(1,1,5)
42.95	2.1059	5.0	(1,2,4)
43.56	2.0777	4.2	(1,3,1)
43.68	2.0722	4.2	(0,0,6)
44.05	2.0557	5.8	(2,1,3)

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Energy Properties

Formation Energy/atom

0.50327

eV/atom

Energy/atom

-1.89183

eV/atom

Energy above Hull

0.5033

eV/atom

Uncorrected Energy

-1.8918

eV/atom

Volume/atom

27.24

Å³

c/a Ratio

2.4693

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.4701

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012550

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

3.8992

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.647%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2600

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgerz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022348

Reference Citation

The crystal structure and related material properties of CsMg6Fe were obtained from the Materials Project database (MP-ID: mp-1022348, 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_CsMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03523600
_cell_length_b   6.96073300
_cell_length_c   12.43328500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6Fe
_chemical_formula_sum   'Cs2 Mg12 Fe2'
_cell_volume   435.77337776
_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  0.00000000  0.17262900  1.0
  Cs  Cs1  1  0.00000000  0.50000000  0.67262900  1.0
  Mg  Mg2  1  0.50000000  0.71051700  0.05724900  1.0
  Mg  Mg3  1  0.50000000  0.28948300  0.05724900  1.0
  Mg  Mg4  1  0.50000000  0.50000000  0.33532100  1.0
  Mg  Mg5  1  0.00000000  0.22097800  0.41477500  1.0
  Mg  Mg6  1  0.00000000  0.77902200  0.41477500  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.17008800  1.0
  Mg  Mg8  1  0.50000000  0.21051700  0.55724900  1.0
  Mg  Mg9  1  0.50000000  0.78948300  0.55724900  1.0
  Mg  Mg10  1  0.50000000  0.00000000  0.83532100  1.0
  Mg  Mg11  1  0.00000000  0.72097800  0.91477500  1.0
  Mg  Mg12  1  0.00000000  0.27902200  0.91477500  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.67008800  1.0
  Fe  Fe14  1  0.50000000  0.00000000  0.37791500  1.0
  Fe  Fe15  1  0.50000000  0.50000000  0.87791500  1.0

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