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LaCo5H4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080584 · Space group: Cmm2 (#35)

Basic Information

Formula
LaCo5H4
MP-ID
mp-1080584
Elements
3
Sites
10
Density
7.3698
g/cm³
Volume
98.60
ų
Cell a
5.1916
Å
Cell b
5.1916
Å
Cell c
4.1125
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
117.19
°
Space Group
Cmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.04 4.4310 4.6 (1,-1,0,0)
21.61 4.1125 7.8 (0,0,0,1)
29.07 3.0713 37.0 (1,0,-1,1)
29.64 3.0143 43.5 (1,-1,0,1)
33.11 2.7054 19.7 (1,1,-2,0)
34.60 2.5928 27.1 (2,-1,-1,0)
39.01 2.3091 60.2 (2,0,-2,0)
39.89 2.2602 59.8 (1,1,-2,1)
40.73 2.2155 11.6 (2,-2,0,0)
41.16 2.1933 100.0 (2,-1,-1,1)
44.04 2.0563 44.4 (0,0,0,2)
45.03 2.0134 3.3 (2,0,-2,1)
46.56 1.9505 10.0 (2,-2,0,1)
48.83 1.8652 1.2 (1,-1,0,2)
54.48 1.6843 4.0 (3,-2,-1,0)
56.19 1.6371 8.3 (1,1,-2,2)
56.69 1.6238 5.8 (2,1,-3,1)
57.18 1.6111 12.4 (2,-1,-1,2)
58.32 1.5822 2.7 (3,-1,-2,1)
59.29 1.5587 22.7 (3,-2,-1,1)
60.11 1.5394 5.4 (3,0,-3,0)
60.27 1.5356 31.2 (2,0,-2,2)
61.53 1.5072 6.6 (2,-2,0,2)
62.93 1.4770 1.2 (3,-3,0,0)
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Energy Properties

Formation Energy/atom
-0.16069
eV/atom
Energy/atom
-5.57906
eV/atom
Energy above Hull
0.1291
eV/atom
Uncorrected Energy
-5.5075
eV/atom
Volume/atom
9.86
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.9154
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.059990
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9433
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.8430
J/mol·K
Ω Parameter
1.8682
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
63.389%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3151
smaller = more stable mixing
VEC
5.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.235
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8587
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.556
Family
Co-based Alloy
Matrix Element
Co · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1080584
Reference Citation

The crystal structure and related material properties of LaCo5H4 were obtained from the Materials Project database (MP-ID: mp-1080584, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_LaCo5H4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19163145
_cell_length_b   5.19163145
_cell_length_c   4.11251700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   117.18580238
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCo5H4
_chemical_formula_sum   'La1 Co5 H4'
_cell_volume   98.59975277
_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
  La  La0  1  0.00000000  0.00000000  0.99147900  1.0
  Co  Co1  1  0.50000000  0.50000000  0.50829900  1.0
  Co  Co2  1  0.50000000  0.00000000  0.50525600  1.0
  Co  Co3  1  0.00000000  0.50000000  0.50525600  1.0
  Co  Co4  1  0.63551600  0.36448400  0.01235800  1.0
  Co  Co5  1  0.36448400  0.63551600  0.01235800  1.0
  H  H6  1  0.50000000  0.00000000  0.92970900  1.0
  H  H7  1  0.00000000  0.50000000  0.92970900  1.0
  H  H8  1  0.85340500  0.14659500  0.48723800  1.0
  H  H9  1  0.14659500  0.85340500  0.48723800  1.0
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