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ErMn11CrH

Alexandria ALEX

Alex-ID: agm006794570 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
ErMn11CrH
Alex-ID
agm006794570
Elements
4
Sites
14
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
160.89
ų
Cell a
6.3073
Å
Cell b
6.3073
Å
Cell c
6.3073
Å
α angle
136.30
°
β angle
97.74
°
γ angle
98.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMn11CrH
Er
1.00 · 7.1%
Mn
11.00 · 78.6%
Cr
1.00 · 7.1%
H
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.0454
eV/atom
Corrected total energy
-118.9262
eV
Raw total energy
-118.9262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
14.8472
Total magnetisation
1.3149
μB

Additional Information

Prototype ID

ABCD11_2_spg44

Decomposition

Er3Mn29 MnCr15 ErH2 Mn

Computed at

2025-05-27 12:52:18

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006794570).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006794570
data_agm006794570
_cell_length_a     6.30729
_cell_length_b     6.30729
_cell_length_c     6.30729
_cell_angle_alpha  136.30323
_cell_angle_beta   97.74080
_cell_angle_gamma  98.18108
_cell_volume       160.89093
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Er1 Er 0.00030 0.00030 0.00000 1.00000
  Mn1 Mn 0.77250 0.27250 0.50000 1.00000
  Mn2 Mn 0.22614 0.72614 0.50000 1.00000
  Mn3 Mn 0.22754 0.49998 0.72756 1.00000
  Mn4 Mn 0.77242 0.49998 0.27244 1.00000
  Mn5 Mn 0.50094 0.99899 0.00091 1.00000
  Mn6 Mn 0.50094 0.50003 0.50195 1.00000
  Mn7 Mn 0.99808 0.99899 0.49805 1.00000
  Mn8 Mn 0.99808 0.50003 0.99909 1.00000
  Mn9 Mn 0.63685 0.63685 0.00000 1.00000
  Mn10 Mn 0.63298 0.99931 0.63366 1.00000
  Mn11 Mn 0.36565 0.99931 0.36634 1.00000
  Cr1 Cr 0.36880 0.36880 0.00000 1.00000
  H1 H 0.99915 0.49915 0.50000 1.00000
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