CeHo7(ErRu2)2

高熵材料 HEA

MP-ID: mp-3295435 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

CeHo7(ErRu2)2

MP-ID

mp-3295435

Elements

Sites

Density

9.5375

g/cm³

Volume

354.03

Å³

Cell a

6.3377

Cell b

7.1249

Cell c

8.5193

α Angle

97.08

β Angle

111.94

γ Angle

88.48

Space Group

Point Group

Crystal System

Triclinic

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
11.28	7.8432	3.4	(0,0,1)
15.07	5.8775	1.2	(1,0,0)
15.09	5.8714	2.9	(1,0,-1)
19.85	4.4729	15.6	(1,1,0)
20.33	4.3683	15.6	(1,-1,-1)
25.20	3.5345	9.0	(0,2,0)
26.26	3.3933	5.9	(1,1,1)
26.36	3.3809	3.2	(0,2,-1)
26.65	3.3447	5.8	(1,-1,-2)
28.17	3.1677	8.7	(2,0,-1)
28.55	3.1268	30.4	(1,2,-1)
28.95	3.0843	32.3	(0,2,1)
29.21	3.0578	47.1	(1,-2,0)
29.77	3.0009	13.2	(1,2,0)
30.42	2.9387	2.1	(2,0,0)
30.42	2.9383	11.2	(1,-2,-1)
30.45	2.9357	5.5	(2,0,-2)
30.62	2.9197	76.7	(2,1,-1)
31.25	2.8626	70.6	(2,-1,-1)
31.77	2.8168	45.7	(1,2,-2)
31.81	2.8131	100.0	(1,0,2)
31.85	2.8098	98.9	(1,0,-3)
31.95	2.8013	60.2	(0,2,-2)
32.18	2.7813	25.6	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.40578

eV/atom

Energy/atom

-31.16000

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.1600

eV/atom

Volume/atom

25.29

Å³

c/a Ratio

1.3442

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1364

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

7.8123

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.672%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4432

smaller = more stable mixing

VEC

9.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.425

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmxn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295435

Reference Citation

The crystal structure and related material properties of CeHo7(ErRu2)2 were obtained from the Materials Project database (MP-ID: mp-3295435, 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_CeHo7(ErRu2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33767576
_cell_length_b   7.12485095
_cell_length_c   8.51925960
_cell_angle_alpha   97.07865094
_cell_angle_beta   111.93731748
_cell_angle_gamma   88.48371891
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeHo7(ErRu2)2
_chemical_formula_sum   'Ce1 Ho7 Er2 Ru4'
_cell_volume   354.03323003
_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  0.80295946  0.60192515  0.80759635  1.0
  Ho  Ho1  1  0.98306232  0.91428151  0.19212893  1.0
  Ho  Ho2  1  0.20715579  0.41396054  0.18516207  1.0
  Ho  Ho3  1  0.02694650  0.08604747  0.81606382  1.0
  Ho  Ho4  1  0.20629959  0.68258644  0.56380682  1.0
  Ho  Ho5  1  0.64010877  0.81473055  0.42875834  1.0
  Ho  Ho6  1  0.78019047  0.31067378  0.42907286  1.0
  Ho  Ho7  1  0.35348925  0.18697618  0.56534471  1.0
  Er  Er8  1  0.43278619  0.75142049  0.00345320  1.0
  Er  Er9  1  0.57911239  0.25283211  0.99926651  1.0
  Ru  Ru10  1  0.62181233  0.90215674  0.78090153  1.0
  Ru  Ru11  1  0.83014180  0.57124611  0.22551120  1.0
  Ru  Ru12  1  0.39357694  0.07253934  0.21825801  1.0
  Ru  Ru13  1  0.14235921  0.43862358  0.78467466  1.0

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