CsMg6Nb

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1017109 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

CsMg6Nb

MP-ID

mp-1017109

Elements

Sites

Density

2.8818

g/cm³

Volume

214.15

Å³

Cell a

7.1833

Cell b

7.1833

Cell c

4.1502

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
17.46	5.0793	59.1	(1,1,0)
21.41	4.1502	16.9	(0,0,1)
24.78	3.5935	5.9	(1,0,1)
24.79	3.5916	27.9	(2,0,0)
27.76	3.2138	32.6	(1,1,1)
27.77	3.2125	3.9	(2,1,0)
32.98	2.7158	100.0	(2,0,1)
35.34	2.5397	38.5	(2,2,0)
37.56	2.3944	3.1	(3,0,0)
39.68	2.2716	10.5	(3,1,0)
41.69	2.1663	15.6	(2,2,1)
43.62	2.0751	12.2	(0,0,2)
45.52	1.9926	22.4	(3,1,1)
47.32	1.9210	8.7	(1,1,2)
50.82	1.7968	7.7	(2,0,2)
50.84	1.7961	4.1	(3,2,1)
50.84	1.7958	11.3	(4,0,0)
52.50	1.7431	1.3	(2,1,2)
54.17	1.6931	4.6	(3,3,0)
55.78	1.6481	8.5	(4,0,1)
57.34	1.6069	18.4	(2,2,2)
57.37	1.6062	8.2	(4,2,0)
58.89	1.5682	1.6	(3,0,2)
58.91	1.5677	2.0	(3,3,1)

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Energy Properties

Formation Energy/atom

0.42765

eV/atom

Energy/atom

-2.17137

eV/atom

Energy above Hull

0.4277

eV/atom

Uncorrected Energy

-2.1714

eV/atom

Volume/atom

26.77

Å³

c/a Ratio

0.5778

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3252

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006190

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

4.6989

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.937%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2085

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.398

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfwtg aaaeaikp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017109

Reference Citation

The crystal structure and related material properties of CsMg6Nb were obtained from the Materials Project database (MP-ID: mp-1017109, 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_CsMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18326000
_cell_length_b   7.18326000
_cell_length_c   4.15018900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6Nb
_chemical_formula_sum   'Cs1 Mg6 Nb1'
_cell_volume   214.14653280
_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  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.70702900  0.29297100  0.00000000  1.0
  Mg  Mg4  1  0.29297100  0.70702900  0.00000000  1.0
  Mg  Mg5  1  0.70702900  0.70702900  0.00000000  1.0
  Mg  Mg6  1  0.29297100  0.29297100  0.00000000  1.0
  Nb  Nb7  1  0.50000000  0.50000000  0.50000000  1.0

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