ErCoH4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248345 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ErCoH4

MP-ID

mp-3248345

Elements

Sites

Density

8.0798

g/cm³

Volume

94.63

Å³

Cell a

5.9629

Cell b

5.9629

Cell c

4.6441

α Angle

90.00

β Angle

90.00

γ Angle

145.04

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
24.75	3.5972	43.3	(1,-1,1)
26.08	3.4172	11.5	(1,0,0)
31.46	2.8437	47.3	(2,-2,0)
32.53	2.7524	100.0	(1,0,1)
34.44	2.6041	24.2	(2,-1,0)
37.07	2.4252	8.4	(2,-2,1)
38.78	2.3221	31.7	(0,0,2)
39.68	2.2714	57.4	(2,-1,1)
47.33	1.9206	5.7	(1,0,2)
50.76	1.7986	25.2	(2,-2,2)
50.98	1.7913	15.1	(1,1,0)
51.49	1.7747	20.5	(3,-2,1)
52.11	1.7552	9.1	(3,-3,1)
52.82	1.7331	15.0	(2,-1,2)
57.47	1.6035	9.5	(2,0,1)
61.15	1.5157	14.0	(3,-1,0)
62.14	1.4937	3.8	(1,-1,3)
62.79	1.4799	9.8	(4,-3,0)
64.69	1.4409	3.0	(3,-1,1)
65.67	1.4219	3.3	(4,-4,0)
65.85	1.4183	13.1	(1,1,2)
66.28	1.4101	12.6	(1,0,3)
66.29	1.4100	7.3	(4,-3,1)
69.08	1.3596	1.2	(2,-2,3)

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Energy Properties

Formation Energy/atom

-0.50594

eV/atom

Energy/atom

-10.66929

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.6693

eV/atom

Volume/atom

7.89

Å³

c/a Ratio

0.7788

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5552

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

91.001%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3538

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

H-rich Multi-Component

Matrix Element

H · 0.667

Related Tasks

Related computation task IDs (1)

aaahcvgj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248345

Reference Citation

The crystal structure and related material properties of ErCoH4 were obtained from the Materials Project database (MP-ID: mp-3248345, 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_ErCoH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96288953
_cell_length_b   5.96288959
_cell_length_c   4.64412912
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.03527310
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErCoH4
_chemical_formula_sum   'Er2 Co2 H8'
_cell_volume   94.62960587
_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
  Er  Er0  1  0.86670933  0.13329067  0.75000000  1.0
  Er  Er1  1  0.13329067  0.86670933  0.25000000  1.0
  Co  Co2  1  0.59582039  0.40417961  0.75000000  1.0
  Co  Co3  1  0.40417961  0.59582039  0.25000000  1.0
  H  H4  1  0.08984353  0.91015647  0.75000000  1.0
  H  H5  1  0.91015647  0.08984353  0.25000000  1.0
  H  H6  1  0.69344641  0.30655359  0.49969281  1.0
  H  H7  1  0.30655359  0.69344641  0.50030719  1.0
  H  H8  1  0.69344641  0.30655359  0.00030719  1.0
  H  H9  1  0.30655359  0.69344641  0.99969281  1.0
  H  H10  1  0.50000000  0.50000000  0.00000000  1.0
  H  H11  1  0.50000000  0.50000000  0.50000000  1.0

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