CsEr6CI12

高熵材料 HEA

MP-ID: mp-987508 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

CsEr6CI12

MP-ID

mp-987508

Elements

Sites

Density

9.2045

g/cm³

Volume

481.92

Å³

Cell a

6.5284

Cell b

9.2325

Cell c

9.2325

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
11.07	7.9956	66.1	(0,1,-1,-1)
13.56	6.5284	18.3	(1,0,-1,0)
17.54	5.0569	13.8	(1,1,-2,-1)
19.23	4.6163	7.8	(0,2,-2,-1)
22.24	3.9978	3.2	(0,2,-2,-2)
23.60	3.7692	22.3	(1,2,-3,-1)
26.14	3.4093	21.0	(1,2,-3,-2)
29.56	3.0221	100.0	(2,1,-3,-1)
32.65	2.7425	28.3	(1,3,-4,-2)
33.63	2.6652	17.0	(2,2,-4,-1)
35.50	2.5284	11.8	(2,2,-4,-2)
36.41	2.4675	48.7	(1,3,-4,-3)
39.02	2.3081	3.9	(0,4,-4,-2)
40.69	2.2176	24.8	(2,3,-5,-2)
41.50	2.1761	5.5	(3,0,-3,0)
43.08	2.0998	67.4	(3,1,-4,-1)
43.85	2.0645	4.3	(2,3,-5,-3)
46.11	1.9684	24.6	(3,2,-5,-1)
47.58	1.9113	8.6	(3,2,-5,-2)
48.29	1.8846	15.8	(2,4,-6,-2)
49.70	1.8343	21.8	(2,4,-6,-3)
51.77	1.7659	7.5	(3,3,-6,-2)
51.77	1.7659	19.4	(1,5,-6,-3)
52.44	1.7448	4.1	(0,5,-5,-4)

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Energy Properties

Formation Energy/atom

1.56301

eV/atom

Energy/atom

-1.22866

eV/atom

Energy above Hull

3.0402

eV/atom

Uncorrected Energy

-1.0013

eV/atom

Volume/atom

24.10

Å³

c/a Ratio

1.4142

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0714

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.050

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.704%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7105

smaller = more stable mixing

VEC

6.850

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaceevc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-987508

Reference Citation

The crystal structure and related material properties of CsEr6CI12 were obtained from the Materials Project database (MP-ID: mp-987508, 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_CsEr6CI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52838200
_cell_length_b   9.23252600
_cell_length_c   9.23252595
_cell_angle_alpha   120.00000018
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsEr6CI12
_chemical_formula_sum   'Cs1 Er6 C1 I12'
_cell_volume   481.92256976
_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  0.50000000  0.50000000  0.50000000  1.0
  Er  Er1  1  0.02885100  0.73489300  0.91187500  1.0
  Er  Er2  1  0.91187500  0.97114900  0.26510700  1.0
  Er  Er3  1  0.73489300  0.91187500  0.97114900  1.0
  Er  Er4  1  0.97114900  0.26510700  0.08812500  1.0
  Er  Er5  1  0.08812500  0.02885100  0.73489300  1.0
  Er  Er6  1  0.26510700  0.08812500  0.02885100  1.0
  C  C7  1  0.00000000  0.00000000  0.00000000  1.0
  I  I8  1  0.58043200  0.85534700  0.28122200  1.0
  I  I9  1  0.28122200  0.41956800  0.14465300  1.0
  I  I10  1  0.14465300  0.71877800  0.58043200  1.0
  I  I11  1  0.41956800  0.14465300  0.71877800  1.0
  I  I12  1  0.71877800  0.58043200  0.85534700  1.0
  I  I13  1  0.85534700  0.28122200  0.41956800  1.0
  I  I14  1  0.78844200  0.93132000  0.63995600  1.0
  I  I15  1  0.06868000  0.36004400  0.78844200  1.0
  I  I16  1  0.63995600  0.21155800  0.06868000  1.0
  I  I17  1  0.21155800  0.06868000  0.36004400  1.0
  I  I18  1  0.93132000  0.63995600  0.21155800  1.0
  I  I19  1  0.36004400  0.78844200  0.93132000  1.0

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