CeEr7(ReB6)4

高熵材料 HEA

MP-ID: mp-3293678 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

CeEr7(ReB6)4

MP-ID

mp-3293678

Elements

Sites

Density

9.9968

g/cm³

Volume

384.57

Å³

Cell a

3.6658

Cell b

9.1239

Cell c

11.4983

α Angle

90.05

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
15.41	5.7491	4.3	(0,0,2)
18.23	4.8660	2.1	(0,1,-2)
18.25	4.8620	2.0	(0,1,2)
24.28	3.6658	100.0	(1,0,0)
28.89	3.0909	1.4	(1,0,2)
30.39	2.9409	16.8	(0,3,-1)
30.41	2.9395	16.4	(0,3,1)
30.45	2.9359	14.2	(0,2,-3)
30.48	2.9332	14.3	(0,2,3)
31.11	2.8746	20.1	(0,0,4)
32.65	2.7424	14.8	(0,1,-4)
32.67	2.7410	14.6	(0,1,4)
33.32	2.6893	11.7	(0,3,-2)
33.34	2.6873	12.4	(0,3,2)
37.74	2.3835	7.2	(0,3,-3)
37.78	2.3813	7.1	(0,3,3)
39.28	2.2939	20.1	(1,3,-1)
39.29	2.2933	19.8	(1,3,1)
39.32	2.2915	17.3	(1,2,-3)
39.34	2.2903	17.5	(1,2,3)
39.51	2.2810	4.9	(0,4,0)
39.85	2.2620	24.8	(1,0,4)
40.30	2.2378	1.1	(0,4,-1)
40.44	2.2304	1.7	(0,1,-5)

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Energy Properties

Formation Energy/atom

-0.72644

eV/atom

Energy/atom

-18.90071

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9007

eV/atom

Volume/atom

10.68

Å³

c/a Ratio

3.1366

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9324

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7521

J/mol·K

Ω Parameter

3.5146

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.595%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3339

smaller = more stable mixing

VEC

5.194

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.140

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6726

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkhy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293678

Reference Citation

The crystal structure and related material properties of CeEr7(ReB6)4 were obtained from the Materials Project database (MP-ID: mp-3293678, 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_CeEr7(ReB6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66578894
_cell_length_b   9.12388946
_cell_length_c   11.49826393
_cell_angle_alpha   90.05257621
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeEr7(ReB6)4
_chemical_formula_sum   'Ce1 Er7 Re4 B24'
_cell_volume   384.57368362
_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
  Ce  Ce0  1  0.00000000  0.32295956  0.41432587  1.0
  Er  Er1  1  0.00000000  0.67763323  0.58690352  1.0
  Er  Er2  1  0.00000000  0.82370714  0.08526146  1.0
  Er  Er3  1  0.00000000  0.17584610  0.91418540  1.0
  Er  Er4  1  0.00000000  0.94230250  0.36985790  1.0
  Er  Er5  1  0.00000000  0.05633723  0.63071753  1.0
  Er  Er6  1  0.00000000  0.44308166  0.12899669  1.0
  Er  Er7  1  0.00000000  0.55759525  0.87033437  1.0
  Re  Re8  1  0.00000000  0.63797944  0.32104209  1.0
  Re  Re9  1  0.00000000  0.36212014  0.67915675  1.0
  Re  Re10  1  0.00000000  0.13867253  0.17925841  1.0
  Re  Re11  1  0.00000000  0.86176630  0.82064928  1.0
  B  B12  1  0.50000000  0.55437834  0.43233217  1.0
  B  B13  1  0.50000000  0.44662328  0.56832495  1.0
  B  B14  1  0.50000000  0.05304259  0.06642272  1.0
  B  B15  1  0.50000000  0.94674679  0.93323683  1.0
  B  B16  1  0.50000000  0.74983106  0.41838578  1.0
  B  B17  1  0.50000000  0.25068537  0.58338928  1.0
  B  B18  1  0.50000000  0.24890925  0.08022518  1.0
  B  B19  1  0.50000000  0.75068692  0.91877092  1.0
  B  B20  1  0.50000000  0.79210968  0.26476751  1.0
  B  B21  1  0.50000000  0.20803319  0.73606886  1.0
  B  B22  1  0.50000000  0.29092562  0.23337320  1.0
  B  B23  1  0.50000000  0.70801371  0.76540089  1.0
  B  B24  1  0.50000000  0.63141337  0.18444637  1.0
  B  B25  1  0.50000000  0.36981073  0.81524770  1.0
  B  B26  1  0.50000000  0.12982015  0.31339146  1.0
  B  B27  1  0.50000000  0.86923002  0.68568141  1.0
  B  B28  1  0.50000000  0.98146574  0.21119012  1.0
  B  B29  1  0.50000000  0.01801565  0.78851458  1.0
  B  B30  1  0.50000000  0.48375944  0.28681511  1.0
  B  B31  1  0.50000000  0.51853796  0.71305320  1.0
  B  B32  1  0.50000000  0.60093371  0.02773416  1.0
  B  B33  1  0.50000000  0.39961980  0.97169224  1.0
  B  B34  1  0.50000000  0.09856893  0.47252794  1.0
  B  B35  1  0.50000000  0.89883662  0.52831714  1.0

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