CsMg6B

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016422 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg6B

MP-ID

mp-1016422

Elements

Sites

Density

2.3017

g/cm³

Volume

417.78

Å³

Cell a

3.2396

Cell b

8.7356

Cell c

14.7629

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
11.77	7.5180	100.0	(0,1,1)
11.99	7.3814	27.3	(0,0,2)
20.33	4.3678	28.1	(0,2,0)
20.72	4.2875	47.8	(0,1,3)
23.67	3.7590	57.4	(0,2,2)
24.11	3.6907	24.5	(0,0,4)
27.53	3.2396	12.4	(1,0,0)
30.04	2.9751	44.5	(1,1,1)
30.13	2.9664	39.6	(1,0,2)
31.31	2.8568	33.1	(0,3,1)
31.74	2.8191	43.0	(0,2,4)
32.00	2.7971	35.4	(0,1,5)
34.47	2.6020	10.2	(1,2,0)
34.71	2.5847	20.8	(1,1,3)
35.83	2.5060	9.9	(0,3,3)
36.52	2.4605	11.4	(0,0,6)
36.62	2.4540	77.3	(1,2,2)
36.92	2.4347	24.4	(1,0,4)
41.34	2.1839	8.5	(0,4,0)
42.15	2.1437	4.1	(0,2,6)
42.17	2.1427	3.4	(1,3,1)
42.51	2.1266	9.2	(1,2,4)
42.71	2.1172	15.8	(1,1,5)
43.20	2.0942	6.9	(0,4,2)

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Energy Properties

Formation Energy/atom

0.36572

eV/atom

Energy/atom

-6.81811

eV/atom

Energy above Hull

0.3987

eV/atom

Uncorrected Energy

-1.7728

eV/atom

Volume/atom

26.11

Å³

c/a Ratio

4.5571

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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

0.125

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

0.5840

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.256%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3158

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.720

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfvva

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016422

Reference Citation

The crystal structure and related material properties of CsMg6B were obtained from the Materials Project database (MP-ID: mp-1016422, 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_CsMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23956200
_cell_length_b   8.73563500
_cell_length_c   14.76287900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6B
_chemical_formula_sum   'Cs2 Mg12 B2'
_cell_volume   417.78403103
_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  0.16437700  1.0
  Cs  Cs1  1  0.00000000  0.50000000  0.66437700  1.0
  Mg  Mg2  1  0.00000000  0.80119500  0.36667000  1.0
  Mg  Mg3  1  0.00000000  0.19880500  0.36667000  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.71195300  1.0
  Mg  Mg5  1  0.50000000  0.83561900  0.53822600  1.0
  Mg  Mg6  1  0.50000000  0.16438100  0.53822600  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.91296200  1.0
  Mg  Mg8  1  0.00000000  0.30119500  0.86667000  1.0
  Mg  Mg9  1  0.00000000  0.69880500  0.86667000  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.21195300  1.0
  Mg  Mg11  1  0.50000000  0.33561900  0.03822600  1.0
  Mg  Mg12  1  0.50000000  0.66438100  0.03822600  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.41296200  1.0
  B  B14  1  0.50000000  0.00000000  0.40091500  1.0
  B  B15  1  0.50000000  0.50000000  0.90091500  1.0

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