CsMg14Cu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1026881 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg14Cu

MP-ID

mp-1026881

Elements

Sites

Density

2.2784

g/cm³

Volume

391.17

Å³

Cell a

6.5568

Cell b

6.3685

Cell c

10.7163

α Angle

90.00

β Angle

90.00

γ Angle

119.05

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
8.25	10.7163	58.8	(0,0,1)
15.46	5.7317	17.8	(1,0,0)
15.92	5.5671	2.3	(1,-1,0)
15.92	5.5671	2.3	(0,1,0)
16.54	5.3581	17.3	(0,0,2)
17.55	5.0542	27.4	(1,0,1)
17.96	4.9402	7.9	(1,-1,1)
22.72	3.9142	16.7	(1,0,2)
23.04	3.8605	6.7	(1,-1,2)
24.93	3.5721	9.8	(0,0,3)
28.02	3.1842	4.8	(1,-2,0)
28.49	3.1334	2.1	(2,-1,1)
28.49	3.1334	2.1	(1,1,1)
29.26	3.0523	9.4	(1,-2,1)
29.46	3.0316	9.6	(1,0,3)
29.72	3.0064	5.0	(1,-1,3)
31.21	2.8659	14.0	(2,0,0)
32.02	2.7954	2.1	(2,-1,2)
32.16	2.7835	30.3	(2,-2,0)
32.34	2.7686	7.0	(2,0,1)
32.72	2.7374	6.3	(1,-2,2)
33.25	2.6941	13.0	(2,-2,1)
33.45	2.6791	40.3	(0,0,4)
35.52	2.5271	56.8	(2,0,2)

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Energy Properties

Formation Energy/atom

0.20070

eV/atom

Energy/atom

-5.69464

eV/atom

Energy above Hull

0.2171

eV/atom

Uncorrected Energy

-1.5176

eV/atom

Volume/atom

24.45

Å³

c/a Ratio

1.6344

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

1.6052

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.770%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1966

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacglbl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026881

Reference Citation

The crystal structure and related material properties of CsMg14Cu were obtained from the Materials Project database (MP-ID: mp-1026881, 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…

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Raw CIF Data

# generated using pymatgen
data_CsMg14Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55683007
_cell_length_b   6.36848654
_cell_length_c   10.71628345
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.05426077
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg14Cu
_chemical_formula_sum   'Cs1 Mg14 Cu1'
_cell_volume   391.16985488
_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  0.16278240  0.83139070  0.12500000  1.0
  Mg  Mg1  1  0.15989228  0.32994564  0.62500000  1.0
  Mg  Mg2  1  0.16568933  0.83284416  0.62500000  1.0
  Mg  Mg3  1  0.65986767  0.33798802  0.12500000  1.0
  Mg  Mg4  1  0.66466751  0.32884502  0.62500000  1.0
  Mg  Mg5  1  0.65986767  0.82187866  0.12500000  1.0
  Mg  Mg6  1  0.66466751  0.83582149  0.62500000  1.0
  Mg  Mg7  1  0.34046237  0.17951422  0.39069994  1.0
  Mg  Mg8  1  0.34046237  0.17951422  0.85930006  1.0
  Mg  Mg9  1  0.34046237  0.66094915  0.39069994  1.0
  Mg  Mg10  1  0.34046237  0.66094915  0.85930006  1.0
  Mg  Mg11  1  0.84365432  0.17182766  0.36148792  1.0
  Mg  Mg12  1  0.84365432  0.17182766  0.88851208  1.0
  Mg  Mg13  1  0.82250780  0.66125440  0.39462830  1.0
  Mg  Mg14  1  0.82250780  0.66125440  0.85537170  1.0
  Cu  Cu15  1  0.16839190  0.33419545  0.12500000  1.0

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